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

C38H39N5O5S — CID 166627578

IUPACN-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)CCc3ccccn3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C38H39N5O5S/c1-27-9-6-11-30(23-27)37(44)41-21-20-40-33-14-8-15-34(26-33)42-49(46,47)36-25-29(16-17-35(36)48-3)28-10-7-12-31(24-28)38(45)43(2)22-18-32-13-4-5-19-39-32/h4-17,19,23-26,40,42H,18,20-22H2,1-3H3,(H,41,44)
InChIKeyZHBHQVFZEHBCQK-UHFFFAOYSA-N
MW677.83 g/mol
LogP6.02
Rot. Bonds14

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

N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (PubChem CID 166627578) has the molecular formula C38H39N5O5S and a molecular weight of 677.83 g/mol. Its IUPAC name is N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
PubChem CID166627578
Molecular FormulaC38H39N5O5S
Molecular Weight677.83 g/mol
Exact Mass677.27
IUPAC NameN-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)CCc3ccccn3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIInChI=1S/C38H39N5O5S/c1-27-9-6-11-30(23-27)37(44)41-21-20-40-33-14-8-15-34(26-33)42-49(46,47)36-25-29(16-17-35(36)48-3)28-10-7-12-31(24-28)38(45)43(2)22-18-32-13-4-5-19-39-32/h4-17,19,23-26,40,42H,18,20-22H2,1-3H3,(H,41,44)
InChIKeyZHBHQVFZEHBCQK-UHFFFAOYSA-N
XLogP6.02
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 56.02
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(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (CID 166627578) is N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)CCc3ccccn3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1.
What is the InChIKey of N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
The InChIKey is ZHBHQVFZEHBCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O5S/c1-27-9-6-11-30(23-27)37(44)41-21-20-40-33-14-8-15-34(26-33)42-49(46,47)36-25-29(16-17-35(36)48-3)28-10-7-12-31(24-28)38(45)43(2)22-18-32-13-4-5-19-39-32/h4-17,19,23-26,40,42H,18,20-22H2,1-3H3,(H,41,44).
What are the key properties of N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?
N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide has a molecular weight of 677.83 g/mol, XLogP of 6.02, 14 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(2-pyridin-2-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 166627578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).