2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide

C15H22BrN3O3S — CID 78769697

IUPAC2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
SMILESCN1CCCN(C(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C15H22BrN3O3S/c1-17(2)23(21,22)14-11-12(5-6-13(14)16)15(20)19-8-4-7-18(3)9-10-19/h5-6,11H,4,7-10H2,1-3H3
InChIKeyIAHUQPIMHKIPHS-UHFFFAOYSA-N
MW404.33 g/mol
LogP1.48
Rot. Bonds3

About 2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide

2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide (PubChem CID 78769697) has the molecular formula C15H22BrN3O3S and a molecular weight of 404.33 g/mol. Its IUPAC name is 2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
PubChem CID78769697
Molecular FormulaC15H22BrN3O3S
Molecular Weight404.33 g/mol
Exact Mass403.06
IUPAC Name2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
SMILESCN1CCCN(C(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C15H22BrN3O3S/c1-17(2)23(21,22)14-11-12(5-6-13(14)16)15(20)19-8-4-7-18(3)9-10-19/h5-6,11H,4,7-10H2,1-3H3
InChIKeyIAHUQPIMHKIPHS-UHFFFAOYSA-N
XLogP1.48
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N,N-dimethyl-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17027735
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 32974340
4-bromo-3-(dimethylsulfamoyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 29333465
5-(azepane-1-carbonyl)-2-chloro-N,N-dimethylbenzenesulfonamide
CID 26500757
2-bromo-5-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65366751
5-(azocane-1-carbonyl)-2-bromobenzenesulfonyl chloride
CID 65372007
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 55917751
N-cyclopropyl-2-fluoro-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78852420
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide (CID 78769697) is 2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide is CN1CCCN(C(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)CC1.
What is the InChIKey of 2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
The InChIKey is IAHUQPIMHKIPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O3S/c1-17(2)23(21,22)14-11-12(5-6-13(14)16)15(20)19-8-4-7-18(3)9-10-19/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide?
2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide has a molecular weight of 404.33 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-dimethyl-5-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 78769697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).