cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide

C33H33N3O3S — CID 59094245

IUPACcis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1cccc(CN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)c2ccc3c(c2)C(NS(=O)(=O)c2ccccc2)CCC3)n1
InChIInChI=1S/C33H33N3O3S/c1-23-10-8-14-26(34-23)22-36(33(37)31-21-29(31)24-11-4-2-5-12-24)27-19-18-25-13-9-17-32(30(25)20-27)35-40(38,39)28-15-6-3-7-16-28/h2-8,10-12,14-16,18-20,29,31-32,35H,9,13,17,21-22H2,1H3/t29-,31-,32?/m1/s1
InChIKeyYJRMPKXNVWUSSV-KVZOJTFESA-N
MW551.71 g/mol
LogP6.08
Rot. Bonds8

About cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 59094245) has the molecular formula C33H33N3O3S and a molecular weight of 551.71 g/mol. Its IUPAC name is cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID59094245
Molecular FormulaC33H33N3O3S
Molecular Weight551.71 g/mol
Exact Mass551.22
IUPAC Namecis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1cccc(CN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)c2ccc3c(c2)C(NS(=O)(=O)c2ccccc2)CCC3)n1
InChIInChI=1S/C33H33N3O3S/c1-23-10-8-14-26(34-23)22-36(33(37)31-21-29(31)24-11-4-2-5-12-24)27-19-18-25-13-9-17-32(30(25)20-27)35-40(38,39)28-15-6-3-7-16-28/h2-8,10-12,14-16,18-20,29,31-32,35H,9,13,17,21-22H2,1H3/t29-,31-,32?/m1/s1
InChIKeyYJRMPKXNVWUSSV-KVZOJTFESA-N
XLogP6.08
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1R,2S)-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 59094269
trans-(1R,2R)-N-[(3S)-3-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 91121426
cis-(1R,2S)-N-[(8S)-8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59094190
cis-(1S,2R)-N-[(3S)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 59914130
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
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
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
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
N-[8-[(4-fluorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 21358989
N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-(4-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 21358997
(3R)-N-[(8R)-8-[(3-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-3-phenylbutanamide
CID 142111220
N-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide;4-(trifluoromethyl)benzenethiol
CID 142111409

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide (CID 59094245) is cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide is Cc1cccc(CN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)c2ccc3c(c2)C(NS(=O)(=O)c2ccccc2)CCC3)n1.
What is the InChIKey of cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is YJRMPKXNVWUSSV-KVZOJTFESA-N. The full InChI is InChI=1S/C33H33N3O3S/c1-23-10-8-14-26(34-23)22-36(33(37)31-21-29(31)24-11-4-2-5-12-24)27-19-18-25-13-9-17-32(30(25)20-27)35-40(38,39)28-15-6-3-7-16-28/h2-8,10-12,14-16,18-20,29,31-32,35H,9,13,17,21-22H2,1H3/t29-,31-,32?/m1/s1.
What are the key properties of cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 551.71 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[8-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 59094245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).