6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide

C21H23ClN6O4S — CID 137447433

IUPAC6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide
SMILESCN(C(=O)c1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc(Cl)c1C=O)c1nnn(C)n1
InChIInChI=1S/C21H23ClN6O4S/c1-21(2,3)13-6-8-14(9-7-13)33(31,32)25-17-11-10-16(22)15(12-29)18(17)19(30)27(4)20-23-26-28(5)24-20/h6-12,25H,1-5H3
InChIKeyAXEZFIPWZMWLSO-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.05
Rot. Bonds6

About 6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide

6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide (PubChem CID 137447433) has the molecular formula C21H23ClN6O4S and a molecular weight of 490.97 g/mol. Its IUPAC name is 6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide.

Molecular Properties

Compound Name6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide
PubChem CID137447433
Molecular FormulaC21H23ClN6O4S
Molecular Weight490.97 g/mol
Exact Mass490.12
IUPAC Name6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide
SMILESCN(C(=O)c1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc(Cl)c1C=O)c1nnn(C)n1
InChIInChI=1S/C21H23ClN6O4S/c1-21(2,3)13-6-8-14(9-7-13)33(31,32)25-17-11-10-16(22)15(12-29)18(17)19(30)27(4)20-23-26-28(5)24-20/h6-12,25H,1-5H3
InChIKeyAXEZFIPWZMWLSO-UHFFFAOYSA-N
XLogP3.05
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide?
The IUPAC name of 6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide (CID 137447433) is 6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide.
What is the SMILES notation for 6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide?
The canonical SMILES for 6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide is CN(C(=O)c1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc(Cl)c1C=O)c1nnn(C)n1.
What is the InChIKey of 6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide?
The InChIKey is AXEZFIPWZMWLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O4S/c1-21(2,3)13-6-8-14(9-7-13)33(31,32)25-17-11-10-16(22)15(12-29)18(17)19(30)27(4)20-23-26-28(5)24-20/h6-12,25H,1-5H3.
What are the key properties of 6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide?
6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide has a molecular weight of 490.97 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butylphenyl)sulfonylamino]-3-chloro-2-formyl-N-methyl-N-(2-methyltetrazol-5-yl)benzamide is sourced from PubChem (CID 137447433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).