N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide

C27H39N3O5S — CID 58116062

IUPACN-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(C(=O)N(C)CCCN(C)C)cc2)c(C)c1
InChIInChI=1S/C27H39N3O5S/c1-20-17-25(35-7)18-21(2)26(20)36(33,34)30(6)16-13-24(31)19-22-9-11-23(12-10-22)27(32)29(5)15-8-14-28(3)4/h9-12,17-18H,8,13-16,19H2,1-7H3
InChIKeyGLPQKUGLFKQLNS-UHFFFAOYSA-N
MW517.69 g/mol
LogP3.16
Rot. Bonds13

About N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide

N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide (PubChem CID 58116062) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide
PubChem CID58116062
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC NameN-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(C(=O)N(C)CCCN(C)C)cc2)c(C)c1
InChIInChI=1S/C27H39N3O5S/c1-20-17-25(35-7)18-21(2)26(20)36(33,34)30(6)16-13-24(31)19-22-9-11-23(12-10-22)27(32)29(5)15-8-14-28(3)4/h9-12,17-18H,8,13-16,19H2,1-7H3
InChIKeyGLPQKUGLFKQLNS-UHFFFAOYSA-N
XLogP3.16
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide (CID 58116062) is N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(C(=O)N(C)CCCN(C)C)cc2)c(C)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide?
The InChIKey is GLPQKUGLFKQLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-20-17-25(35-7)18-21(2)26(20)36(33,34)30(6)16-13-24(31)19-22-9-11-23(12-10-22)27(32)29(5)15-8-14-28(3)4/h9-12,17-18H,8,13-16,19H2,1-7H3.
What are the key properties of N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide?
N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide has a molecular weight of 517.69 g/mol, XLogP of 3.16, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]-N-methylbenzamide is sourced from PubChem (CID 58116062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).