N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide

C27H40N4O3S — CID 143632317

IUPACN-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
SMILESCOc1cc(C)c(S(=O)N(C)CCC(=O)Nc2ccc(N3CCCC(N(C)C)CC3)cc2)c(C)c1
InChIInChI=1S/C27H40N4O3S/c1-20-18-25(34-6)19-21(2)27(20)35(33)30(5)16-14-26(32)28-22-9-11-24(12-10-22)31-15-7-8-23(13-17-31)29(3)4/h9-12,18-19,23H,7-8,13-17H2,1-6H3,(H,28,32)
InChIKeyNAXWQLNBEFYBIQ-UHFFFAOYSA-N
MW500.71 g/mol
LogP4.22
Rot. Bonds9

About N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide

N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide (PubChem CID 143632317) has the molecular formula C27H40N4O3S and a molecular weight of 500.71 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
PubChem CID143632317
Molecular FormulaC27H40N4O3S
Molecular Weight500.71 g/mol
Exact Mass500.28
IUPAC NameN-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
SMILESCOc1cc(C)c(S(=O)N(C)CCC(=O)Nc2ccc(N3CCCC(N(C)C)CC3)cc2)c(C)c1
InChIInChI=1S/C27H40N4O3S/c1-20-18-25(34-6)19-21(2)27(20)35(33)30(5)16-14-26(32)28-22-9-11-24(12-10-22)31-15-7-8-23(13-17-31)29(3)4/h9-12,18-19,23H,7-8,13-17H2,1-6H3,(H,28,32)
InChIKeyNAXWQLNBEFYBIQ-UHFFFAOYSA-N
XLogP4.22
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
3-(dimethylamino)-N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]propanamide
CID 143632733
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide
CID 143632262
N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632079
N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632303
N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632202
3-[(2,3-dichlorophenyl)sulfinyl-methylamino]-N-[4-[3-(dimethylamino)piperidin-1-yl]phenyl]propanamide
CID 143632106
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597790
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;bis(N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide);2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid
CID 157489019
3-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]-N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]propanamide
CID 88871441
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide
CID 24849236
3-(3,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 26689927

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
The IUPAC name of N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide (CID 143632317) is N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
The canonical SMILES for N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide is COc1cc(C)c(S(=O)N(C)CCC(=O)Nc2ccc(N3CCCC(N(C)C)CC3)cc2)c(C)c1.
What is the InChIKey of N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
The InChIKey is NAXWQLNBEFYBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3S/c1-20-18-25(34-6)19-21(2)27(20)35(33)30(5)16-14-26(32)28-22-9-11-24(12-10-22)31-15-7-8-23(13-17-31)29(3)4/h9-12,18-19,23H,7-8,13-17H2,1-6H3,(H,28,32).
What are the key properties of N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide?
N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide has a molecular weight of 500.71 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide is sourced from PubChem (CID 143632317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).