N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide

C28H42N4O5S — CID 143632436

IUPACN-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCC(CCN(C)C)CC3)c(OC)c2)c(C)c1
InChIInChI=1S/C28H42N4O5S/c1-21-19-24(36-5)8-10-27(21)38(34,35)31(4)16-14-28(33)29-23-7-9-25(26(20-23)37-6)32-17-12-22(13-18-32)11-15-30(2)3/h7-10,19-20,22H,11-18H2,1-6H3,(H,29,33)
InChIKeyOAPKBQHGKVLSQO-UHFFFAOYSA-N
MW546.73 g/mol
LogP3.83
Rot. Bonds12

About N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide

N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide (PubChem CID 143632436) has the molecular formula C28H42N4O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide.

Molecular Properties

Compound NameN-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
PubChem CID143632436
Molecular FormulaC28H42N4O5S
Molecular Weight546.73 g/mol
Exact Mass546.29
IUPAC NameN-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCC(CCN(C)C)CC3)c(OC)c2)c(C)c1
InChIInChI=1S/C28H42N4O5S/c1-21-19-24(36-5)8-10-27(21)38(34,35)31(4)16-14-28(33)29-23-7-9-25(26(20-23)37-6)32-17-12-22(13-18-32)11-15-30(2)3/h7-10,19-20,22H,11-18H2,1-6H3,(H,29,33)
InChIKeyOAPKBQHGKVLSQO-UHFFFAOYSA-N
XLogP3.83
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.73
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-methylpyridazin-3-yl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide
CID 143632101
3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide
CID 143632335
N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
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
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597670
4-(azetidin-1-ylmethyl)-1-(4-methylcyclohexyl)piperidine;4-methoxy-N,2-dimethyl-N-(3-oxobutyl)benzenesulfonamide
CID 143632203
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597790
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-[4-[4-(dimethylamino)piperidin-1-yl]-5-fluoro-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59598078
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide
CID 24849236
3-[1-(dimethylsulfamoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
CID 25375209

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide?
The IUPAC name of N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide (CID 143632436) is N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide.
What is the SMILES notation for N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide?
The canonical SMILES for N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide is COc1ccc(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCC(CCN(C)C)CC3)c(OC)c2)c(C)c1.
What is the InChIKey of N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide?
The InChIKey is OAPKBQHGKVLSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5S/c1-21-19-24(36-5)8-10-27(21)38(34,35)31(4)16-14-28(33)29-23-7-9-25(26(20-23)37-6)32-17-12-22(13-18-32)11-15-30(2)3/h7-10,19-20,22H,11-18H2,1-6H3,(H,29,33).
What are the key properties of N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide?
N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide has a molecular weight of 546.73 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methoxyphenyl]-3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanamide is sourced from PubChem (CID 143632436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).