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

C31H30ClFN4O3S — CID 91140516

IUPACtrans-(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
SMILESCn1ccnc1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1Cl)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc(F)c1)CCC2
InChIInChI=1S/C31H30ClFN4O3S/c1-36-15-14-34-30(36)19-37(31(38)27-18-26(27)24-9-2-3-10-28(24)32)22-13-12-20-6-4-11-29(25(20)17-22)35-41(39,40)23-8-5-7-21(33)16-23/h2-3,5,7-10,12-17,26-27,29,35H,4,6,11,18-19H2,1H3/t26-,27+,29-/m0/s1
InChIKeyCYDKCCLRZGQFRR-GKRYNVPLSA-N
MW593.12 g/mol
LogP5.91
Rot. Bonds8

About 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

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 (PubChem CID 91140516) has the molecular formula C31H30ClFN4O3S and a molecular weight of 593.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID91140516
Molecular FormulaC31H30ClFN4O3S
Molecular Weight593.12 g/mol
Exact Mass592.17
IUPAC Nametrans-(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
SMILESCn1ccnc1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1Cl)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc(F)c1)CCC2
InChIInChI=1S/C31H30ClFN4O3S/c1-36-15-14-34-30(36)19-37(31(38)27-18-26(27)24-9-2-3-10-28(24)32)22-13-12-20-6-4-11-29(25(20)17-22)35-41(39,40)23-8-5-7-21(33)16-23/h2-3,5,7-10,12-17,26-27,29,35H,4,6,11,18-19H2,1H3/t26-,27+,29-/m0/s1
InChIKeyCYDKCCLRZGQFRR-GKRYNVPLSA-N
XLogP5.91
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.12
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccnc1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1Cl)c1ccc2c(c1)[C@@H](NS(=O)(=O)c1cccc(F)c1)CCC2.
What is the InChIKey of 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?
The InChIKey is CYDKCCLRZGQFRR-GKRYNVPLSA-N. The full InChI is InChI=1S/C31H30ClFN4O3S/c1-36-15-14-34-30(36)19-37(31(38)27-18-26(27)24-9-2-3-10-28(24)32)22-13-12-20-6-4-11-29(25(20)17-22)35-41(39,40)23-8-5-7-21(33)16-23/h2-3,5,7-10,12-17,26-27,29,35H,4,6,11,18-19H2,1H3/t26-,27+,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 593.12 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91140516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).