2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide

C36H42ClN5O3S — CID 45485537

IUPAC2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCC(NC(=O)c2ccc(S(N)(=O)=O)cc2Cl)CC1
InChIInChI=1S/C36H42ClN5O3S/c1-24-39-33-9-5-6-10-34(33)42(24)29-21-27-11-12-28(22-29)41(27)20-19-36(25-7-3-2-4-8-25)17-15-26(16-18-36)40-35(43)31-14-13-30(23-32(31)37)46(38,44)45/h2-10,13-14,23,26-29H,11-12,15-22H2,1H3,(H,40,43)(H2,38,44,45)/t26?,27-,28+,29?,36?
InChIKeyYDSPZKYEUWKLNB-CEUUBWMHSA-N
MW660.28 g/mol
LogP6.51
Rot. Bonds8

About 2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide

2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide (PubChem CID 45485537) has the molecular formula C36H42ClN5O3S and a molecular weight of 660.28 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide
PubChem CID45485537
Molecular FormulaC36H42ClN5O3S
Molecular Weight660.28 g/mol
Exact Mass659.27
IUPAC Name2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCC(NC(=O)c2ccc(S(N)(=O)=O)cc2Cl)CC1
InChIInChI=1S/C36H42ClN5O3S/c1-24-39-33-9-5-6-10-34(33)42(24)29-21-27-11-12-28(22-29)41(27)20-19-36(25-7-3-2-4-8-25)17-15-26(16-18-36)40-35(43)31-14-13-30(23-32(31)37)46(38,44)45/h2-10,13-14,23,26-29H,11-12,15-22H2,1H3,(H,40,43)(H2,38,44,45)/t26?,27-,28+,29?,36?
InChIKeyYDSPZKYEUWKLNB-CEUUBWMHSA-N
XLogP6.51
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.28
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide?
The IUPAC name of 2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide (CID 45485537) is 2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide?
The canonical SMILES for 2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCC(NC(=O)c2ccc(S(N)(=O)=O)cc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide?
The InChIKey is YDSPZKYEUWKLNB-CEUUBWMHSA-N. The full InChI is InChI=1S/C36H42ClN5O3S/c1-24-39-33-9-5-6-10-34(33)42(24)29-21-27-11-12-28(22-29)41(27)20-19-36(25-7-3-2-4-8-25)17-15-26(16-18-36)40-35(43)31-14-13-30(23-32(31)37)46(38,44)45/h2-10,13-14,23,26-29H,11-12,15-22H2,1H3,(H,40,43)(H2,38,44,45)/t26?,27-,28+,29?,36?.
What are the key properties of 2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide?
2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide has a molecular weight of 660.28 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylcyclohexyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 45485537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).