N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide

C24H33ClN6O3S — CID 142483031

IUPACN-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)cc4N4CCCC4)C3)CC2)n1
InChIInChI=1S/C24H33ClN6O3S/c1-35(33,34)27-22-6-12-31(26-22)23(32)30-14-8-24(9-15-30)7-13-28(18-24)17-19-4-5-20(25)16-21(19)29-10-2-3-11-29/h4-6,12,16H,2-3,7-11,13-15,17-18H2,1H3,(H,26,27)
InChIKeyWFVWDQHXCVCLOL-UHFFFAOYSA-N
MW521.09 g/mol
LogP3.46
Rot. Bonds5

About N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 142483031) has the molecular formula C24H33ClN6O3S and a molecular weight of 521.09 g/mol. Its IUPAC name is N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID142483031
Molecular FormulaC24H33ClN6O3S
Molecular Weight521.09 g/mol
Exact Mass520.20
IUPAC NameN-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)cc4N4CCCC4)C3)CC2)n1
InChIInChI=1S/C24H33ClN6O3S/c1-35(33,34)27-22-6-12-31(26-22)23(32)30-14-8-24(9-15-30)7-13-28(18-24)17-19-4-5-20(25)16-21(19)29-10-2-3-11-29/h4-6,12,16H,2-3,7-11,13-15,17-18H2,1H3,(H,26,27)
InChIKeyWFVWDQHXCVCLOL-UHFFFAOYSA-N
XLogP3.46
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.09
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 142483031) is N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)cc4N4CCCC4)C3)CC2)n1.
What is the InChIKey of N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is WFVWDQHXCVCLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O3S/c1-35(33,34)27-22-6-12-31(26-22)23(32)30-14-8-24(9-15-30)7-13-28(18-24)17-19-4-5-20(25)16-21(19)29-10-2-3-11-29/h4-6,12,16H,2-3,7-11,13-15,17-18H2,1H3,(H,26,27).
What are the key properties of N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 521.09 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 142483031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).