3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide

C18H18N4O3S — CID 141060968

IUPAC3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N2C=CC=NC=C2)c(N)c1
InChIInChI=1S/C18H18N4O3S/c1-25-18-6-3-2-5-16(18)21-26(23,24)14-7-8-17(15(19)13-14)22-11-4-9-20-10-12-22/h2-13,21H,19H2,1H3
InChIKeyJXYXZEBAXVMGKI-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.95
Rot. Bonds5

About 3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide

3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 141060968) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID141060968
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N2C=CC=NC=C2)c(N)c1
InChIInChI=1S/C18H18N4O3S/c1-25-18-6-3-2-5-16(18)21-26(23,24)14-7-8-17(15(19)13-14)22-11-4-9-20-10-12-22/h2-13,21H,19H2,1H3
InChIKeyJXYXZEBAXVMGKI-UHFFFAOYSA-N
XLogP2.95
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(1,4-diazepin-1-yl)-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
CID 141060943
4-amino-3-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 2330520
3-amino-N-(2-methoxyphenyl)-4-piperazin-1-ylbenzenesulfonamide;hydrochloride
CID 22272475
4-amino-3-fluoro-N-(2-methoxyphenyl)benzenesulfonamide
CID 82843777
3-amino-4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 68713961
3-amino-4-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 28544416
3-amino-4-fluoro-N-(2-methoxyphenyl)-5-methylbenzenesulfonamide
CID 115421139
3-chloro-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 961849
3-iodo-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 1289218
4-(1,4-diazepin-1-yl)-N-(2-propan-2-ylphenyl)naphthalene-1-sulfonamide
CID 141059722
3-fluoro-N-(2-methoxyphenyl)-4-propan-2-yloxybenzenesulfonamide
CID 110758242
2-amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 4962335

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide (CID 141060968) is 3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(N2C=CC=NC=C2)c(N)c1.
What is the InChIKey of 3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is JXYXZEBAXVMGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-25-18-6-3-2-5-16(18)21-26(23,24)14-7-8-17(15(19)13-14)22-11-4-9-20-10-12-22/h2-13,21H,19H2,1H3.
What are the key properties of 3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide?
3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 370.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,4-diazepin-1-yl)-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 141060968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).