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

C37H44ClN5O3S — CID 45101484

IUPAC4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCCC1(c2ccccc2)CCC(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C37H44ClN5O3S/c1-25-40-33-10-5-6-11-34(33)43(25)31-23-29-13-14-30(24-31)42(29)21-7-18-37(27-8-3-2-4-9-27)19-16-28(17-20-37)41-36(44)26-12-15-32(38)35(22-26)47(39,45)46/h2-6,8-12,15,22,28-31H,7,13-14,16-21,23-24H2,1H3,(H,41,44)(H2,39,45,46)/t28?,29-,30+,31?,37?
InChIKeyBPTVPAIPDXNWOJ-PFZINATDSA-N
MW674.31 g/mol
LogP6.90
Rot. Bonds9

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

4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide (PubChem CID 45101484) has the molecular formula C37H44ClN5O3S and a molecular weight of 674.31 g/mol. Its IUPAC name is 4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide
PubChem CID45101484
Molecular FormulaC37H44ClN5O3S
Molecular Weight674.31 g/mol
Exact Mass673.29
IUPAC Name4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCCC1(c2ccccc2)CCC(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C37H44ClN5O3S/c1-25-40-33-10-5-6-11-34(33)43(25)31-23-29-13-14-30(24-31)42(29)21-7-18-37(27-8-3-2-4-9-27)19-16-28(17-20-37)41-36(44)26-12-15-32(38)35(22-26)47(39,45)46/h2-6,8-12,15,22,28-31H,7,13-14,16-21,23-24H2,1H3,(H,41,44)(H2,39,45,46)/t28?,29-,30+,31?,37?
InChIKeyBPTVPAIPDXNWOJ-PFZINATDSA-N
XLogP6.90
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.31
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide?
The IUPAC name of 4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide (CID 45101484) is 4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide?
The canonical SMILES for 4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCCC1(c2ccccc2)CCC(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1.
What is the InChIKey of 4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide?
The InChIKey is BPTVPAIPDXNWOJ-PFZINATDSA-N. The full InChI is InChI=1S/C37H44ClN5O3S/c1-25-40-33-10-5-6-11-34(33)43(25)31-23-29-13-14-30(24-31)42(29)21-7-18-37(27-8-3-2-4-9-27)19-16-28(17-20-37)41-36(44)26-12-15-32(38)35(22-26)47(39,45)46/h2-6,8-12,15,22,28-31H,7,13-14,16-21,23-24H2,1H3,(H,41,44)(H2,39,45,46)/t28?,29-,30+,31?,37?.
What are the key properties of 4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide?
4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide has a molecular weight of 674.31 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4-phenylcyclohexyl]-3-sulfamoylbenzamide is sourced from PubChem (CID 45101484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).