N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

C35H41N5O5S — CID 166630495

IUPACN-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)CCN(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C35H41N5O5S/c1-25-9-6-11-28(21-25)34(41)37-18-17-36-30-13-8-14-31(24-30)38-46(43,44)33-23-27(15-16-32(33)45-5)26-10-7-12-29(22-26)35(42)40(4)20-19-39(2)3/h6-16,21-24,36,38H,17-20H2,1-5H3,(H,37,41)
InChIKeyTTYBEFMUPWUSJY-UHFFFAOYSA-N
MW643.81 g/mol
LogP4.95
Rot. Bonds14

About N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (PubChem CID 166630495) has the molecular formula C35H41N5O5S and a molecular weight of 643.81 g/mol. Its IUPAC name is N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
PubChem CID166630495
Molecular FormulaC35H41N5O5S
Molecular Weight643.81 g/mol
Exact Mass643.28
IUPAC NameN-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)CCN(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C35H41N5O5S/c1-25-9-6-11-28(21-25)34(41)37-18-17-36-30-13-8-14-31(24-30)38-46(43,44)33-23-27(15-16-32(33)45-5)26-10-7-12-29(22-26)35(42)40(4)20-19-39(2)3/h6-16,21-24,36,38H,17-20H2,1-5H3,(H,37,41)
InChIKeyTTYBEFMUPWUSJY-UHFFFAOYSA-N
XLogP4.95
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.81
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (CID 166630495) is N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)CCN(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1.
What is the InChIKey of N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The InChIKey is TTYBEFMUPWUSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5S/c1-25-9-6-11-28(21-25)34(41)37-18-17-36-30-13-8-14-31(24-30)38-46(43,44)33-23-27(15-16-32(33)45-5)26-10-7-12-29(22-26)35(42)40(4)20-19-39(2)3/h6-16,21-24,36,38H,17-20H2,1-5H3,(H,37,41).
What are the key properties of N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide has a molecular weight of 643.81 g/mol, XLogP of 4.95, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 166630495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).