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

C31H31FN4O3S — CID 59094153

IUPACcis-(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
SMILESCn1ccnc1CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1cccc(F)c1)CCC2
InChIInChI=1S/C31H31FN4O3S/c1-35-16-15-33-30(35)20-36(31(37)28-19-26(28)21-7-3-2-4-8-21)24-14-13-22-9-5-12-29(27(22)18-24)34-40(38,39)25-11-6-10-23(32)17-25/h2-4,6-8,10-11,13-18,26,28-29,34H,5,9,12,19-20H2,1H3/t26-,28-,29-/m1/s1
InChIKeyAYGVKJLOVUJPKG-CRXYYGHGSA-N
MW558.68 g/mol
LogP5.25
Rot. Bonds8

About 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

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 (PubChem CID 59094153) has the molecular formula C31H31FN4O3S and a molecular weight of 558.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID59094153
Molecular FormulaC31H31FN4O3S
Molecular Weight558.68 g/mol
Exact Mass558.21
IUPAC Namecis-(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
SMILESCn1ccnc1CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1cccc(F)c1)CCC2
InChIInChI=1S/C31H31FN4O3S/c1-35-16-15-33-30(35)20-36(31(37)28-19-26(28)21-7-3-2-4-8-21)24-14-13-22-9-5-12-29(27(22)18-24)34-40(38,39)25-11-6-10-23(32)17-25/h2-4,6-8,10-11,13-18,26,28-29,34H,5,9,12,19-20H2,1H3/t26-,28-,29-/m1/s1
InChIKeyAYGVKJLOVUJPKG-CRXYYGHGSA-N
XLogP5.25
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

cis-(1S,2R)-N-[(8R)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 59094152
N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 21358989
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-(3-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 142111436
trans-(1R,2R)-2-(2-chlorophenyl)-N-[(8S)-8-[(3-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 91140516
trans-(1S,2S)-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
CID 91282696
trans-(1R,2R)-N-[(8S)-8-[(2-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 91372033
trans-(1R,2R)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8S)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 90912493
N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 21358997
trans-(1R,2R)-N-[(8S)-8-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 91477841
trans-(1R,2R)-N-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 91309377
trans-(1S,2S)-N-[(3R)-3-[(3-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-2-(3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 90765900

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccnc1CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc2c(c1)[C@H](NS(=O)(=O)c1cccc(F)c1)CCC2.
What is the InChIKey of 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?
The InChIKey is AYGVKJLOVUJPKG-CRXYYGHGSA-N. The full InChI is InChI=1S/C31H31FN4O3S/c1-35-16-15-33-30(35)20-36(31(37)28-19-26(28)21-7-3-2-4-8-21)24-14-13-22-9-5-12-29(27(22)18-24)34-40(38,39)25-11-6-10-23(32)17-25/h2-4,6-8,10-11,13-18,26,28-29,34H,5,9,12,19-20H2,1H3/t26-,28-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 558.68 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59094153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).