(3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

C30H31FN4O3S — CID 59914080

IUPAC(3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc(F)cc1)CC2)c1ccccc1
InChIInChI=1S/C30H31FN4O3S/c1-21(22-6-4-3-5-7-22)18-30(36)35(20-29-32-16-17-34(29)2)25-12-8-23-9-15-28(27(23)19-25)33-39(37,38)26-13-10-24(31)11-14-26/h3-8,10-14,16-17,19,21,28,33H,9,15,18,20H2,1-2H3/t21-,28-/m0/s1
InChIKeyOMAAOBUZPNKQRL-KMRXNPHXSA-N
MW546.67 g/mol
LogP5.25
Rot. Bonds9

About (3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide

(3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (PubChem CID 59914080) has the molecular formula C30H31FN4O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is (3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
PubChem CID59914080
Molecular FormulaC30H31FN4O3S
Molecular Weight546.67 g/mol
Exact Mass546.21
IUPAC Name(3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
SMILESC[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc(F)cc1)CC2)c1ccccc1
InChIInChI=1S/C30H31FN4O3S/c1-21(22-6-4-3-5-7-22)18-30(36)35(20-29-32-16-17-34(29)2)25-12-8-23-9-15-28(27(23)19-25)33-39(37,38)26-13-10-24(31)11-14-26/h3-8,10-14,16-17,19,21,28,33H,9,15,18,20H2,1-2H3/t21-,28-/m0/s1
InChIKeyOMAAOBUZPNKQRL-KMRXNPHXSA-N
XLogP5.25
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide with MolForge

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Related Compounds

US9656955, Example 316
CID 90405639
1-[(1S)-1-[1-(4-fluorophenyl)imidazol-2-yl]-2-phenyl-ethyl]-3-(o-tolylsulfonyl)urea
CID 129905516
N-[1-(3,4-dimethylphenyl)-2-oxopyrrolidin-3-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 91911257
(3S)-N-[(8R)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
CID 9959494
(3S)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
CID 10187867
cis-(1S,2R)-2-(4-chlorophenyl)-N-[(8S)-8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 12095103
(3S)-N-[(8S)-8-[(3-chloro-4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
CID 12136723
(3S)-N-[(1-ethylimidazol-2-yl)methyl]-N-[(8R)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-phenylbutanamide
CID 12137729
(3S)-3-(4-fluorophenyl)-N-[(8R)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 12137730
N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
CID 20588019
N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide
CID 20588020
3-phenyl-N-[2-[[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]pyridin-3-yl]propanamide
CID 20754954

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide (CID 59914080) is (3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is C[C@@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc(F)cc1)CC2)c1ccccc1.
What is the InChIKey of (3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
The InChIKey is OMAAOBUZPNKQRL-KMRXNPHXSA-N. The full InChI is InChI=1S/C30H31FN4O3S/c1-21(22-6-4-3-5-7-22)18-30(36)35(20-29-32-16-17-34(29)2)25-12-8-23-9-15-28(27(23)19-25)33-39(37,38)26-13-10-24(31)11-14-26/h3-8,10-14,16-17,19,21,28,33H,9,15,18,20H2,1-2H3/t21-,28-/m0/s1.
What are the key properties of (3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide?
(3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide has a molecular weight of 546.67 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-3-phenylbutanamide is sourced from PubChem (CID 59914080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).