2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide

C38H46ClN5O3S — CID 54584061

IUPAC2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(C(C)C)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C38H46ClN5O3S/c1-25(2)27-7-6-8-29(21-27)38(15-18-42(19-16-38)37(45)28-11-14-33(39)36(22-28)48(40,46)47)17-20-43-30-12-13-31(43)24-32(23-30)44-26(3)41-34-9-4-5-10-35(34)44/h4-11,14,21-22,25,30-32H,12-13,15-20,23-24H2,1-3H3,(H2,40,46,47)
InChIKeyYEIOSWIOUHGOGK-UHFFFAOYSA-N
MW688.34 g/mol
LogP7.20
Rot. Bonds8

About 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide

2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 54584061) has the molecular formula C38H46ClN5O3S and a molecular weight of 688.34 g/mol. Its IUPAC name is 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide
PubChem CID54584061
Molecular FormulaC38H46ClN5O3S
Molecular Weight688.34 g/mol
Exact Mass687.30
IUPAC Name2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(C(C)C)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C38H46ClN5O3S/c1-25(2)27-7-6-8-29(21-27)38(15-18-42(19-16-38)37(45)28-11-14-33(39)36(22-28)48(40,46)47)17-20-43-30-12-13-31(43)24-32(23-30)44-26(3)41-34-9-4-5-10-35(34)44/h4-11,14,21-22,25,30-32H,12-13,15-20,23-24H2,1-3H3,(H2,40,46,47)
InChIKeyYEIOSWIOUHGOGK-UHFFFAOYSA-N
XLogP7.20
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.34
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide (CID 54584061) is 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(C(C)C)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1.
What is the InChIKey of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is YEIOSWIOUHGOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46ClN5O3S/c1-25(2)27-7-6-8-29(21-27)38(15-18-42(19-16-38)37(45)28-11-14-33(39)36(22-28)48(40,46)47)17-20-43-30-12-13-31(43)24-32(23-30)44-26(3)41-34-9-4-5-10-35(34)44/h4-11,14,21-22,25,30-32H,12-13,15-20,23-24H2,1-3H3,(H2,40,46,47).
What are the key properties of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide?
2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 688.34 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-propan-2-ylphenyl)piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 54584061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).