N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide

C27H27BrClN3O5S — CID 166346141

IUPACN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(CN2CCCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)CC2=O)cc1
InChIInChI=1S/C27H27BrClN3O5S/c1-18-4-10-23(28)25(14-18)30-38(35,36)21-9-11-24(29)22(15-21)27(34)32-13-3-12-31(26(33)17-32)16-19-5-7-20(37-2)8-6-19/h4-11,14-15,30H,3,12-13,16-17H2,1-2H3
InChIKeyVQNMWUDKILCPEC-UHFFFAOYSA-N
MW620.95 g/mol
LogP5.10
Rot. Bonds7

About N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide

N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide (PubChem CID 166346141) has the molecular formula C27H27BrClN3O5S and a molecular weight of 620.95 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide
PubChem CID166346141
Molecular FormulaC27H27BrClN3O5S
Molecular Weight620.95 g/mol
Exact Mass619.05
IUPAC NameN-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(CN2CCCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)CC2=O)cc1
InChIInChI=1S/C27H27BrClN3O5S/c1-18-4-10-23(28)25(14-18)30-38(35,36)21-9-11-24(29)22(15-21)27(34)32-13-3-12-31(26(33)17-32)16-19-5-7-20(37-2)8-6-19/h4-11,14-15,30H,3,12-13,16-17H2,1-2H3
InChIKeyVQNMWUDKILCPEC-UHFFFAOYSA-N
XLogP5.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.95
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 166352786
benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate
CID 166354431
N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 166352066
benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 166354556
5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide
CID 30601811
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
CID 98393705
[(2R)-oxolan-2-yl]methyl 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
CID 25331653
N-[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]-2-(3-methoxyphenyl)acetamide
CID 17441508
3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 55956313
(2,5-dimethylphenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7809128
3-(4-acetylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55347584
3-(3-ethylpiperidine-1-carbonyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 55654984

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide (CID 166346141) is N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide is COc1ccc(CN2CCCN(C(=O)c3cc(S(=O)(=O)Nc4cc(C)ccc4Br)ccc3Cl)CC2=O)cc1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The InChIKey is VQNMWUDKILCPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN3O5S/c1-18-4-10-23(28)25(14-18)30-38(35,36)21-9-11-24(29)22(15-21)27(34)32-13-3-12-31(26(33)17-32)16-19-5-7-20(37-2)8-6-19/h4-11,14-15,30H,3,12-13,16-17H2,1-2H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide?
N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide has a molecular weight of 620.95 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166346141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).