N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C26H39N3O4S — CID 58116404

IUPACN-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N(C)CCN(C)C)c(C)c2)c(C)c1
InChIInChI=1S/C26H39N3O4S/c1-19-15-22(9-10-25(19)28(6)14-13-27(4)5)18-23(30)11-12-29(7)34(31,32)26-20(2)16-24(33-8)17-21(26)3/h9-10,15-17H,11-14,18H2,1-8H3
InChIKeyULJQDCKZEZCMSU-UHFFFAOYSA-N
MW489.68 g/mol
LogP3.44
Rot. Bonds12

About N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 58116404) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID58116404
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC NameN-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N(C)CCN(C)C)c(C)c2)c(C)c1
InChIInChI=1S/C26H39N3O4S/c1-19-15-22(9-10-25(19)28(6)14-13-27(4)5)18-23(30)11-12-29(7)34(31,32)26-20(2)16-24(33-8)17-21(26)3/h9-10,15-17H,11-14,18H2,1-8H3
InChIKeyULJQDCKZEZCMSU-UHFFFAOYSA-N
XLogP3.44
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 58116404) is N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N(C)CCN(C)C)c(C)c2)c(C)c1.
What is the InChIKey of N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is ULJQDCKZEZCMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-19-15-22(9-10-25(19)28(6)14-13-27(4)5)18-23(30)11-12-29(7)34(31,32)26-20(2)16-24(33-8)17-21(26)3/h9-10,15-17H,11-14,18H2,1-8H3.
What are the key properties of N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 489.68 g/mol, XLogP of 3.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 58116404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).