3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide

C29H48N4O4S — CID 59597512

IUPAC3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NC2CCN(CC3CCC(N4CCCC4)CC3)CC2)c(C)c1
InChIInChI=1S/C29H48N4O4S/c1-22-19-27(37-4)20-23(2)29(22)38(35,36)31(3)16-13-28(34)30-25-11-17-32(18-12-25)21-24-7-9-26(10-8-24)33-14-5-6-15-33/h19-20,24-26H,5-18,21H2,1-4H3,(H,30,34)
InChIKeyIPXCMNHFVZCKRZ-UHFFFAOYSA-N
MW548.79 g/mol
LogP3.56
Rot. Bonds10

About 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide

3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide (PubChem CID 59597512) has the molecular formula C29H48N4O4S and a molecular weight of 548.79 g/mol. Its IUPAC name is 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide
PubChem CID59597512
Molecular FormulaC29H48N4O4S
Molecular Weight548.79 g/mol
Exact Mass548.34
IUPAC Name3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NC2CCN(CC3CCC(N4CCCC4)CC3)CC2)c(C)c1
InChIInChI=1S/C29H48N4O4S/c1-22-19-27(37-4)20-23(2)29(22)38(35,36)31(3)16-13-28(34)30-25-11-17-32(18-12-25)21-24-7-9-26(10-8-24)33-14-5-6-15-33/h19-20,24-26H,5-18,21H2,1-4H3,(H,30,34)
InChIKeyIPXCMNHFVZCKRZ-UHFFFAOYSA-N
XLogP3.56
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.79
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide
CID 59597649
3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide
CID 143632637
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 25193097
N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597733
4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-[4-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]cyclohexyl]butyl]benzenesulfonamide
CID 58116032
4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide
CID 143632203
4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide
CID 58116191
N-[3-[3-[4-(4-cyclohexylcyclohexyl)piperazin-1-yl]pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 143749582
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide
CID 59597638
2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide
CID 59598033
N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 71129038
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]methyl]acetamide
CID 25192957

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide (CID 59597512) is 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NC2CCN(CC3CCC(N4CCCC4)CC3)CC2)c(C)c1.
What is the InChIKey of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide?
The InChIKey is IPXCMNHFVZCKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O4S/c1-22-19-27(37-4)20-23(2)29(22)38(35,36)31(3)16-13-28(34)30-25-11-17-32(18-12-25)21-24-7-9-26(10-8-24)33-14-5-6-15-33/h19-20,24-26H,5-18,21H2,1-4H3,(H,30,34).
What are the key properties of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide?
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide has a molecular weight of 548.79 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 59597512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).