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

C35H39Cl2N5O3S — CID 54582111

IUPAC2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(Cl)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C35H39Cl2N5O3S/c1-23-39-31-7-2-3-8-32(31)42(23)29-21-27-10-11-28(22-29)41(27)18-15-35(25-5-4-6-26(36)20-25)13-16-40(17-14-35)34(43)24-9-12-30(37)33(19-24)46(38,44)45/h2-9,12,19-20,27-29H,10-11,13-18,21-22H2,1H3,(H2,38,44,45)
InChIKeyKNCJAHMCOMXAGP-UHFFFAOYSA-N
MW680.70 g/mol
LogP6.73
Rot. Bonds7

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

2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 54582111) has the molecular formula C35H39Cl2N5O3S and a molecular weight of 680.70 g/mol. Its IUPAC name is 2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
PubChem CID54582111
Molecular FormulaC35H39Cl2N5O3S
Molecular Weight680.70 g/mol
Exact Mass679.22
IUPAC Name2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(Cl)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C35H39Cl2N5O3S/c1-23-39-31-7-2-3-8-32(31)42(23)29-21-27-10-11-28(22-29)41(27)18-15-35(25-5-4-6-26(36)20-25)13-16-40(17-14-35)34(43)24-9-12-30(37)33(19-24)46(38,44)45/h2-9,12,19-20,27-29H,10-11,13-18,21-22H2,1H3,(H2,38,44,45)
InChIKeyKNCJAHMCOMXAGP-UHFFFAOYSA-N
XLogP6.73
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (CID 54582111) is 2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(Cl)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1.
What is the InChIKey of 2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is KNCJAHMCOMXAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N5O3S/c1-23-39-31-7-2-3-8-32(31)42(23)29-21-27-10-11-28(22-29)41(27)18-15-35(25-5-4-6-26(36)20-25)13-16-40(17-14-35)34(43)24-9-12-30(37)33(19-24)46(38,44)45/h2-9,12,19-20,27-29H,10-11,13-18,21-22H2,1H3,(H2,38,44,45).
What are the key properties of 2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 680.70 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 54582111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).