(3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide

C32H34F2N4O3S — CID 59063658

IUPAC(3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
SMILESCc1cccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)C[C@H](C)c4ccc(F)cc4F)cc32)c1
InChIInChI=1S/C32H34F2N4O3S/c1-21-6-4-8-26(16-21)42(40,41)36-30-9-5-7-23-10-12-25(19-28(23)30)38(20-31-35-14-15-37(31)3)32(39)17-22(2)27-13-11-24(33)18-29(27)34/h4,6,8,10-16,18-19,22,30,36H,5,7,9,17,20H2,1-3H3/t22-,30+/m0/s1
InChIKeyWSTCQXZUFUQNDQ-SMSORMJASA-N
MW592.71 g/mol
LogP6.09
Rot. Bonds9

About (3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide

(3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide (PubChem CID 59063658) has the molecular formula C32H34F2N4O3S and a molecular weight of 592.71 g/mol. Its IUPAC name is (3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
PubChem CID59063658
Molecular FormulaC32H34F2N4O3S
Molecular Weight592.71 g/mol
Exact Mass592.23
IUPAC Name(3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
SMILESCc1cccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)C[C@H](C)c4ccc(F)cc4F)cc32)c1
InChIInChI=1S/C32H34F2N4O3S/c1-21-6-4-8-26(16-21)42(40,41)36-30-9-5-7-23-10-12-25(19-28(23)30)38(20-31-35-14-15-37(31)3)32(39)17-22(2)27-13-11-24(33)18-29(27)34/h4,6,8,10-16,18-19,22,30,36H,5,7,9,17,20H2,1-3H3/t22-,30+/m0/s1
InChIKeyWSTCQXZUFUQNDQ-SMSORMJASA-N
XLogP6.09
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide with MolForge

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Related Compounds

(3S)-3-(2-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
CID 59063769
(3S)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
CID 59063726
(3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
CID 59063753
(3R)-3-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
CID 59063772
(3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 59914041
(3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
CID 59063713
(3R)-3-(4-fluorophenyl)-N-[(3S)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide;(3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide;(3S)-3-(4-fluorophenyl)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide;(3R)-3-(4-fluorophenyl)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide;(3S)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide;(3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 159428310
(3R)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-3-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 59063782
(3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide
CID 142111016
cis-(1R,2S)-N-[(8R)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 59094153
ethane;2-(2-fluorophenyl)-N-[8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 142111604
trans-(1S,2S)-2-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
CID 91600972

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?
The IUPAC name of (3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide (CID 59063658) is (3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide.
What is the SMILES notation for (3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?
The canonical SMILES for (3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide is Cc1cccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)C[C@H](C)c4ccc(F)cc4F)cc32)c1.
What is the InChIKey of (3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?
The InChIKey is WSTCQXZUFUQNDQ-SMSORMJASA-N. The full InChI is InChI=1S/C32H34F2N4O3S/c1-21-6-4-8-26(16-21)42(40,41)36-30-9-5-7-23-10-12-25(19-28(23)30)38(20-31-35-14-15-37(31)3)32(39)17-22(2)27-13-11-24(33)18-29(27)34/h4,6,8,10-16,18-19,22,30,36H,5,7,9,17,20H2,1-3H3/t22-,30+/m0/s1.
What are the key properties of (3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?
(3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide has a molecular weight of 592.71 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide is sourced from PubChem (CID 59063658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).