N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

C37H37N5O5S — CID 166625259

IUPACN-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)Cc3ccncc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C37H37N5O5S/c1-26-7-4-9-30(21-26)36(43)40-20-19-39-32-11-6-12-33(24-32)41-48(45,46)35-23-29(13-14-34(35)47-3)28-8-5-10-31(22-28)37(44)42(2)25-27-15-17-38-18-16-27/h4-18,21-24,39,41H,19-20,25H2,1-3H3,(H,40,43)
InChIKeyWIANBLHLJZGLLG-UHFFFAOYSA-N
MW663.80 g/mol
LogP5.98
Rot. Bonds13

About N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (PubChem CID 166625259) has the molecular formula C37H37N5O5S and a molecular weight of 663.80 g/mol. Its IUPAC name is N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
PubChem CID166625259
Molecular FormulaC37H37N5O5S
Molecular Weight663.80 g/mol
Exact Mass663.25
IUPAC NameN-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)Cc3ccncc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C37H37N5O5S/c1-26-7-4-9-30(21-26)36(43)40-20-19-39-32-11-6-12-33(24-32)41-48(45,46)35-23-29(13-14-34(35)47-3)28-8-5-10-31(22-28)37(44)42(2)25-27-15-17-38-18-16-27/h4-18,21-24,39,41H,19-20,25H2,1-3H3,(H,40,43)
InChIKeyWIANBLHLJZGLLG-UHFFFAOYSA-N
XLogP5.98
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.80
LogP ≤ 55.98
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-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (CID 166625259) is N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)Cc3ccncc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1.
What is the InChIKey of N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The InChIKey is WIANBLHLJZGLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O5S/c1-26-7-4-9-30(21-26)36(43)40-20-19-39-32-11-6-12-33(24-32)41-48(45,46)35-23-29(13-14-34(35)47-3)28-8-5-10-31(22-28)37(44)42(2)25-27-15-17-38-18-16-27/h4-18,21-24,39,41H,19-20,25H2,1-3H3,(H,40,43).
What are the key properties of N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide has a molecular weight of 663.80 g/mol, XLogP of 5.98, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 166625259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).