4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide

C37H44ClN5O4S — CID 58728591

IUPAC4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCONS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3cccc(C)c3)CC2)c1
InChIInChI=1S/C37H44ClN5O4S/c1-25-7-6-8-27(21-25)37(15-18-41(19-16-37)36(44)32-24-31(13-14-33(32)38)48(45,46)40-47-3)17-20-42-28-11-12-29(42)23-30(22-28)43-26(2)39-34-9-4-5-10-35(34)43/h4-10,13-14,21,24,28-30,40H,11-12,15-20,22-23H2,1-3H3/t28-,29+,30?
InChIKeyDXVQHFVWYHASMP-BWMKXQIXSA-N
MW690.31 g/mol
LogP6.58
Rot. Bonds9

About 4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide

4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 58728591) has the molecular formula C37H44ClN5O4S and a molecular weight of 690.31 g/mol. Its IUPAC name is 4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide
PubChem CID58728591
Molecular FormulaC37H44ClN5O4S
Molecular Weight690.31 g/mol
Exact Mass689.28
IUPAC Name4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCONS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3cccc(C)c3)CC2)c1
InChIInChI=1S/C37H44ClN5O4S/c1-25-7-6-8-27(21-25)37(15-18-41(19-16-37)36(44)32-24-31(13-14-33(32)38)48(45,46)40-47-3)17-20-42-28-11-12-29(42)23-30(22-28)43-26(2)39-34-9-4-5-10-35(34)43/h4-10,13-14,21,24,28-30,40H,11-12,15-20,22-23H2,1-3H3/t28-,29+,30?
InChIKeyDXVQHFVWYHASMP-BWMKXQIXSA-N
XLogP6.58
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.31
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide (CID 58728591) is 4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide is CONS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3cccc(C)c3)CC2)c1.
What is the InChIKey of 4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is DXVQHFVWYHASMP-BWMKXQIXSA-N. The full InChI is InChI=1S/C37H44ClN5O4S/c1-25-7-6-8-27(21-25)37(15-18-41(19-16-37)36(44)32-24-31(13-14-33(32)38)48(45,46)40-47-3)17-20-42-28-11-12-29(42)23-30(22-28)43-26(2)39-34-9-4-5-10-35(34)43/h4-10,13-14,21,24,28-30,40H,11-12,15-20,22-23H2,1-3H3/t28-,29+,30?.
What are the key properties of 4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide?
4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 690.31 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 58728591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).