N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C18H18ClN3O4S — CID 22516487

IUPACN-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2NC1=O
InChIInChI=1S/C18H18ClN3O4S/c1-11-17(23)21-15-7-6-14(10-16(15)22-18(11)24)27(25,26)20-9-8-12-2-4-13(19)5-3-12/h2-7,10-11,20H,8-9H2,1H3,(H,21,23)(H,22,24)
InChIKeyIIANMHZTPOQQAX-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.39
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 22516487) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID22516487
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2NC1=O
InChIInChI=1S/C18H18ClN3O4S/c1-11-17(23)21-15-7-6-14(10-16(15)22-18(11)24)27(25,26)20-9-8-12-2-4-13(19)5-3-12/h2-7,10-11,20H,8-9H2,1H3,(H,21,23)(H,22,24)
InChIKeyIIANMHZTPOQQAX-UHFFFAOYSA-N
XLogP2.39
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[2-(3-chlorophenyl)ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9188688
(3R)-3-methyl-2-oxo-N-(2-phenylethyl)-1,3-dihydroindole-5-sulfonamide
CID 9186065
N-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516485
N-[2-(4-chlorophenyl)ethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 113098245
4-chloro-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 3749780
4-bromo-N-[2-(4-chlorophenyl)ethyl]-3-methylbenzenesulfonamide
CID 60640413
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzenesulfonyl chloride
CID 15166823
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)benzenesulfonamide
CID 61380567
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550200
N-[4-(4-chlorophenyl)butyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110357511
4-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 16890429
3-bromo-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 7514376

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 22516487) is N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is CC1C(=O)Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2NC1=O.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is IIANMHZTPOQQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-11-17(23)21-15-7-6-14(10-16(15)22-18(11)24)27(25,26)20-9-8-12-2-4-13(19)5-3-12/h2-7,10-11,20H,8-9H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 407.88 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 22516487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).