1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

C32H43ClN4O5S — CID 73331890

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C32H43ClN4O5S/c1-22-5-6-28(21-31(22)33)37(32(39)24-13-17-35(18-14-24)23(2)38)16-4-15-36-26-7-8-27(36)20-25(19-26)34-43(40,41)30-11-9-29(42-3)10-12-30/h5-6,9-12,21,24-27,34H,4,7-8,13-20H2,1-3H3
InChIKeyKBWUPJBKIQOBMX-UHFFFAOYSA-N
MW631.24 g/mol
LogP4.61
Rot. Bonds10

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (PubChem CID 73331890) has the molecular formula C32H43ClN4O5S and a molecular weight of 631.24 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
PubChem CID73331890
Molecular FormulaC32H43ClN4O5S
Molecular Weight631.24 g/mol
Exact Mass630.26
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C32H43ClN4O5S/c1-22-5-6-28(21-31(22)33)37(32(39)24-13-17-35(18-14-24)23(2)38)16-4-15-36-26-7-8-27(36)20-25(19-26)34-43(40,41)30-11-9-29(42-3)10-12-30/h5-6,9-12,21,24-27,34H,4,7-8,13-20H2,1-3H3
InChIKeyKBWUPJBKIQOBMX-UHFFFAOYSA-N
XLogP4.61
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.24
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide (CID 73331890) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is COc1ccc(S(=O)(=O)NC2CC3CCC(C2)N3CCCN(C(=O)C2CCN(C(C)=O)CC2)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
The InChIKey is KBWUPJBKIQOBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN4O5S/c1-22-5-6-28(21-31(22)33)37(32(39)24-13-17-35(18-14-24)23(2)38)16-4-15-36-26-7-8-27(36)20-25(19-26)34-43(40,41)30-11-9-29(42-3)10-12-30/h5-6,9-12,21,24-27,34H,4,7-8,13-20H2,1-3H3.
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide has a molecular weight of 631.24 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[3-[(4-methoxyphenyl)sulfonylamino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 73331890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).