N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide

C24H32BrN3O5S — CID 10370413

IUPACN-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCCCCC1CNCCCN1C(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Br
InChIInChI=1S/C24H32BrN3O5S/c1-4-5-7-18-16-26-12-6-13-28(18)24(29)20-14-17(8-10-21(20)25)27-34(30,31)19-9-11-22(32-2)23(15-19)33-3/h8-11,14-15,18,26-27H,4-7,12-13,16H2,1-3H3
InChIKeyRVJWLCKXZJCXMI-UHFFFAOYSA-N
MW554.51 g/mol
LogP4.26
Rot. Bonds9

About N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide

N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 10370413) has the molecular formula C24H32BrN3O5S and a molecular weight of 554.51 g/mol. Its IUPAC name is N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID10370413
Molecular FormulaC24H32BrN3O5S
Molecular Weight554.51 g/mol
Exact Mass553.12
IUPAC NameN-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCCCCC1CNCCCN1C(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Br
InChIInChI=1S/C24H32BrN3O5S/c1-4-5-7-18-16-26-12-6-13-28(18)24(29)20-14-17(8-10-21(20)25)27-34(30,31)19-9-11-22(32-2)23(15-19)33-3/h8-11,14-15,18,26-27H,4-7,12-13,16H2,1-3H3
InChIKeyRVJWLCKXZJCXMI-UHFFFAOYSA-N
XLogP4.26
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide (CID 10370413) is N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide is CCCCC1CNCCCN1C(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Br.
What is the InChIKey of N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is RVJWLCKXZJCXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O5S/c1-4-5-7-18-16-26-12-6-13-28(18)24(29)20-14-17(8-10-21(20)25)27-34(30,31)19-9-11-22(32-2)23(15-19)33-3/h8-11,14-15,18,26-27H,4-7,12-13,16H2,1-3H3.
What are the key properties of N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 554.51 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(2-butyl-1,4-diazepane-1-carbonyl)phenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 10370413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).