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

C31H31FN4O3S — CID 91372033

IUPACtrans-(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
SMILESCn1ccnc1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccccc1F)CCC2
InChIInChI=1S/C31H31FN4O3S/c1-35-17-16-33-30(35)20-36(31(37)26-19-24(26)21-8-3-2-4-9-21)23-15-14-22-10-7-12-28(25(22)18-23)34-40(38,39)29-13-6-5-11-27(29)32/h2-6,8-9,11,13-18,24,26,28,34H,7,10,12,19-20H2,1H3/t24-,26+,28-/m0/s1
InChIKeyKRVLRZBXBUTNSV-YIOBJHAYSA-N
MW558.68 g/mol
LogP5.25
Rot. Bonds8

About 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

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 (PubChem CID 91372033) has the molecular formula C31H31FN4O3S and a molecular weight of 558.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID91372033
Molecular FormulaC31H31FN4O3S
Molecular Weight558.68 g/mol
Exact Mass558.21
IUPAC Nametrans-(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
SMILESCn1ccnc1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccccc1F)CCC2
InChIInChI=1S/C31H31FN4O3S/c1-35-17-16-33-30(35)20-36(31(37)26-19-24(26)21-8-3-2-4-9-21)23-15-14-22-10-7-12-28(25(22)18-23)34-40(38,39)29-13-6-5-11-27(29)32/h2-6,8-9,11,13-18,24,26,28,34H,7,10,12,19-20H2,1H3/t24-,26+,28-/m0/s1
InChIKeyKRVLRZBXBUTNSV-YIOBJHAYSA-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 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 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
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
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-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 91309377
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-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
CID 91119883
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-(1S,2S)-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopropane-1-carboxamide
CID 91268363
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccnc1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccccc1F)CCC2.
What is the InChIKey of 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?
The InChIKey is KRVLRZBXBUTNSV-YIOBJHAYSA-N. The full InChI is InChI=1S/C31H31FN4O3S/c1-35-17-16-33-30(35)20-36(31(37)26-19-24(26)21-8-3-2-4-9-21)23-15-14-22-10-7-12-28(25(22)18-23)34-40(38,39)29-13-6-5-11-27(29)32/h2-6,8-9,11,13-18,24,26,28,34H,7,10,12,19-20H2,1H3/t24-,26+,28-/m0/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 91372033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).