3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide

C25H36N4O4S — CID 143632335

IUPAC3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCC(=O)Nc2ccc(NCC3CCN(C)CC3)cc2)c(C)c1
InChIInChI=1S/C25H36N4O4S/c1-19-17-23(33-4)9-10-24(19)34(31,32)29(3)16-13-25(30)27-22-7-5-21(6-8-22)26-18-20-11-14-28(2)15-12-20/h5-10,17,20,26H,11-16,18H2,1-4H3,(H,27,30)
InChIKeyHHRNXVMAWGCOHT-UHFFFAOYSA-N
MW488.65 g/mol
LogP3.41
Rot. Bonds10

About 3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide

3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide (PubChem CID 143632335) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is 3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide.

Molecular Properties

Compound Name3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide
PubChem CID143632335
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCC(=O)Nc2ccc(NCC3CCN(C)CC3)cc2)c(C)c1
InChIInChI=1S/C25H36N4O4S/c1-19-17-23(33-4)9-10-24(19)34(31,32)29(3)16-13-25(30)27-22-7-5-21(6-8-22)26-18-20-11-14-28(2)15-12-20/h5-10,17,20,26H,11-16,18H2,1-4H3,(H,27,30)
InChIKeyHHRNXVMAWGCOHT-UHFFFAOYSA-N
XLogP3.41
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
CID 143632436
bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride
CID 160658026
N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
CID 143632101
N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597670
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide
CID 24849236
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782
N-[4-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-oxobutyl]-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 58116140
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-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-oxobutyl]benzenesulfonamide
CID 58116121
4-[[(4-methoxy-2-methylphenyl)sulfonylamino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 122161855
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide
CID 59598005

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide?
The IUPAC name of 3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide (CID 143632335) is 3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide.
What is the SMILES notation for 3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide?
The canonical SMILES for 3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide is COc1ccc(S(=O)(=O)N(C)CCC(=O)Nc2ccc(NCC3CCN(C)CC3)cc2)c(C)c1.
What is the InChIKey of 3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide?
The InChIKey is HHRNXVMAWGCOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-19-17-23(33-4)9-10-24(19)34(31,32)29(3)16-13-25(30)27-22-7-5-21(6-8-22)26-18-20-11-14-28(2)15-12-20/h5-10,17,20,26H,11-16,18H2,1-4H3,(H,27,30).
What are the key properties of 3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide?
3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide has a molecular weight of 488.65 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide is sourced from PubChem (CID 143632335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).