N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide

C19H19ClN4O5S — CID 46271998

IUPACN-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide
SMILESCc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(=O)NCC(=O)N3)cc1Cl
InChIInChI=1S/C19H19ClN4O5S/c1-11-3-4-12(7-15(11)20)22-18(26)10-24(2)30(28,29)13-5-6-16-14(8-13)19(27)21-9-17(25)23-16/h3-8H,9-10H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)
InChIKeyNMQDPNISXAPRJJ-UHFFFAOYSA-N
MW450.90 g/mol
LogP1.59
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide

N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide (PubChem CID 46271998) has the molecular formula C19H19ClN4O5S and a molecular weight of 450.90 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide
PubChem CID46271998
Molecular FormulaC19H19ClN4O5S
Molecular Weight450.90 g/mol
Exact Mass450.08
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide
SMILESCc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(=O)NCC(=O)N3)cc1Cl
InChIInChI=1S/C19H19ClN4O5S/c1-11-3-4-12(7-15(11)20)22-18(26)10-24(2)30(28,29)13-5-6-16-14(8-13)19(27)21-9-17(25)23-16/h3-8H,9-10H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)
InChIKeyNMQDPNISXAPRJJ-UHFFFAOYSA-N
XLogP1.59
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 46271991
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide
CID 20969685
N-(3-chloro-4-methylphenyl)-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 1319537
N-(3,4-dimethylphenyl)-2-[methyl-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]amino]acetamide
CID 46282133
N-(3-chloro-4-methylphenyl)-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889188
N-(3-chloro-4-methylphenyl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464468
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide
CID 46271990
N-(3-chloro-4-cyanophenyl)-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 38014178
N-(3,4-dichlorophenyl)-2-[(3,4-difluorophenyl)sulfonyl-methylamino]acetamide
CID 30329958
2-[methyl(naphthalen-2-ylsulfonyl)amino]-N-(2-oxo-1,3-dihydroindol-5-yl)acetamide
CID 166205942
2-[methyl-[[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]sulfonyl]amino]-N-(4-methylphenyl)acetamide
CID 9187509
N-(3-chloro-4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]butanamide
CID 126459650

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide (CID 46271998) is N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide is Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)C(=O)NCC(=O)N3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide?
The InChIKey is NMQDPNISXAPRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5S/c1-11-3-4-12(7-15(11)20)22-18(26)10-24(2)30(28,29)13-5-6-16-14(8-13)19(27)21-9-17(25)23-16/h3-8H,9-10H2,1-2H3,(H,21,27)(H,22,26)(H,23,25).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide has a molecular weight of 450.90 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 46271998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).