4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H21ClN2O4S — CID 43910446

IUPAC4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C23H21ClN2O4S/c1-25(15-17-11-13-18(24)14-12-17)23(27)22-16-26(20-9-5-6-10-21(20)30-22)31(28,29)19-7-3-2-4-8-19/h2-14,22H,15-16H2,1H3
InChIKeyUOVFHHVUAKQAPH-UHFFFAOYSA-N
MW456.95 g/mol
LogP3.95
Rot. Bonds5

About 4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43910446) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43910446
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C23H21ClN2O4S/c1-25(15-17-11-13-18(24)14-12-17)23(27)22-16-26(20-9-5-6-10-21(20)30-22)31(28,29)19-7-3-2-4-8-19/h2-14,22H,15-16H2,1H3
InChIKeyUOVFHHVUAKQAPH-UHFFFAOYSA-N
XLogP3.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(4-chlorophenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94019000
(2R)-4-(benzenesulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678426
(2S)-4-(benzenesulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678425
4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43875611
(2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94027974
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 155944113
(2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018437
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
N-benzyl-N,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43918821
4-(benzenesulfonyl)-N-(2,6-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096510

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43910446) is 4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN(Cc1ccc(Cl)cc1)C(=O)C1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UOVFHHVUAKQAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-25(15-17-11-13-18(24)14-12-17)23(27)22-16-26(20-9-5-6-10-21(20)30-22)31(28,29)19-7-3-2-4-8-19/h2-14,22H,15-16H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 456.95 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[(4-chlorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43910446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).