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

C28H48N4O4S — CID 59597649

IUPAC3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NC2CCC(N3CCC(CNC(C)C)CC3)CC2)c(C)c1
InChIInChI=1S/C28H48N4O4S/c1-20(2)29-19-23-11-15-32(16-12-23)25-9-7-24(8-10-25)30-27(33)13-14-31(5)37(34,35)28-21(3)17-26(36-6)18-22(28)4/h17-18,20,23-25,29H,7-16,19H2,1-6H3,(H,30,33)
InChIKeyXFFSSRQAHZEZSQ-UHFFFAOYSA-N
MW536.78 g/mol
LogP3.46
Rot. Bonds11

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

3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide (PubChem CID 59597649) has the molecular formula C28H48N4O4S and a molecular weight of 536.78 g/mol. Its IUPAC name is 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide.

Molecular Properties

Compound Name3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide
PubChem CID59597649
Molecular FormulaC28H48N4O4S
Molecular Weight536.78 g/mol
Exact Mass536.34
IUPAC Name3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NC2CCC(N3CCC(CNC(C)C)CC3)CC2)c(C)c1
InChIInChI=1S/C28H48N4O4S/c1-20(2)29-19-23-11-15-32(16-12-23)25-9-7-24(8-10-25)30-27(33)13-14-31(5)37(34,35)28-21(3)17-26(36-6)18-22(28)4/h17-18,20,23-25,29H,7-16,19H2,1-6H3,(H,30,33)
InChIKeyXFFSSRQAHZEZSQ-UHFFFAOYSA-N
XLogP3.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.78
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[1-[(4-pyrrolidin-1-ylcyclohexyl)methyl]piperidin-4-yl]propanamide
CID 59597512
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
N-[1-[2-chloro-4-[(cyclopentylamino)methyl]phenyl]piperidin-4-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597733
3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[1-[4-(pyrrolidin-1-ylmethyl)cyclohexyl]piperidin-4-yl]propanamide
CID 143632637
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632185
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 68869570
N-[4-[4-(dimethylamino)azepan-1-yl]cyclohexa-1,5-dien-1-yl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 71129038
N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
N-[[(3S)-3-[(dimethylamino)methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 68643576
4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide
CID 143632203
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]acetamide
CID 59597638

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide?
The IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide (CID 59597649) is 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide.
What is the SMILES notation for 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide?
The canonical SMILES for 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)NC2CCC(N3CCC(CNC(C)C)CC3)CC2)c(C)c1.
What is the InChIKey of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide?
The InChIKey is XFFSSRQAHZEZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O4S/c1-20(2)29-19-23-11-15-32(16-12-23)25-9-7-24(8-10-25)30-27(33)13-14-31(5)37(34,35)28-21(3)17-26(36-6)18-22(28)4/h17-18,20,23-25,29H,7-16,19H2,1-6H3,(H,30,33).
What are the key properties of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide?
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide has a molecular weight of 536.78 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 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-[4-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]cyclohexyl]propanamide is sourced from PubChem (CID 59597649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).