N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide

C18H18ClN3O4S — CID 2814932

IUPACN-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)CC2C)c(Cl)c1
InChIInChI=1S/C18H18ClN3O4S/c1-11-9-18(24)21-15-5-3-4-6-16(15)22(11)27(25,26)17-8-7-13(10-14(17)19)20-12(2)23/h3-8,10-11H,9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyRDLPFXVHFDYBNR-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.22
Rot. Bonds3

About N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide

N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide (PubChem CID 2814932) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide
PubChem CID2814932
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC NameN-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)CC2C)c(Cl)c1
InChIInChI=1S/C18H18ClN3O4S/c1-11-9-18(24)21-15-5-3-4-6-16(15)22(11)27(25,26)17-8-7-13(10-14(17)19)20-12(2)23/h3-8,10-11H,9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyRDLPFXVHFDYBNR-UHFFFAOYSA-N
XLogP3.22
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,4-difluorophenyl)sulfonyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 2814935
5-[(3-fluorophenyl)sulfonyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 2814937
5-[(4-chlorophenyl)sulfonyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 2814938
5-(3-chlorophenyl)sulfonyl-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 2814944
N-{4-[(4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)sulfonyl]phenyl}acetamide
CID 3423822
4-methyl-5-(phenylsulfonyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 3773819
N-(3-chloro-4-fluorophenyl)-2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]acetamide
CID 4884602
3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516479
N-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516568
3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide
CID 3637241
3-(butan-2-ylamino)-N-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 4611954
7-{[4-(3-Chlorophenyl)piperazin-1-YL]sulfonyl}-3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione
CID 22516507

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide?
The IUPAC name of N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide (CID 2814932) is N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)CC2C)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide?
The InChIKey is RDLPFXVHFDYBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-11-9-18(24)21-15-5-3-4-6-16(15)22(11)27(25,26)17-8-7-13(10-14(17)19)20-12(2)23/h3-8,10-11H,9H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide?
N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide has a molecular weight of 407.88 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)sulfonyl]phenyl]acetamide is sourced from PubChem (CID 2814932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).