3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride

C19H26Cl2N4O3S — CID 119876383

IUPAC3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride
SMILESCN1CCCN(S(=O)(=O)c2cccc(NC(=O)c3cccc(N)c3)c2)CC1.Cl.Cl
InChIInChI=1S/C19H24N4O3S.2ClH/c1-22-9-4-10-23(12-11-22)27(25,26)18-8-3-7-17(14-18)21-19(24)15-5-2-6-16(20)13-15;;/h2-3,5-8,13-14H,4,9-12,20H2,1H3,(H,21,24);2*1H
InChIKeyYHYNCDFQDCNXCB-UHFFFAOYSA-N
MW461.42 g/mol
LogP2.69
Rot. Bonds4

About 3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride

3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride (PubChem CID 119876383) has the molecular formula C19H26Cl2N4O3S and a molecular weight of 461.42 g/mol. Its IUPAC name is 3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride
PubChem CID119876383
Molecular FormulaC19H26Cl2N4O3S
Molecular Weight461.42 g/mol
Exact Mass460.11
IUPAC Name3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride
SMILESCN1CCCN(S(=O)(=O)c2cccc(NC(=O)c3cccc(N)c3)c2)CC1.Cl.Cl
InChIInChI=1S/C19H24N4O3S.2ClH/c1-22-9-4-10-23(12-11-22)27(25,26)18-8-3-7-17(14-18)21-19(24)15-5-2-6-16(20)13-15;;/h2-3,5-8,13-14H,4,9-12,20H2,1H3,(H,21,24);2*1H
InChIKeyYHYNCDFQDCNXCB-UHFFFAOYSA-N
XLogP2.69
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 119946832
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-(3-aminophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 28867144
(2S)-2-amino-3,3-dimethyl-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]butanamide
CID 119876376
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
2-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pentanamide
CID 119876362
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 166192033
N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 29295525
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
3-(azepan-1-ylsulfonyl)-N-(4-carbamoylphenyl)benzamide
CID 4851259

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride?
The IUPAC name of 3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride (CID 119876383) is 3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride is CN1CCCN(S(=O)(=O)c2cccc(NC(=O)c3cccc(N)c3)c2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride?
The InChIKey is YHYNCDFQDCNXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.2ClH/c1-22-9-4-10-23(12-11-22)27(25,26)18-8-3-7-17(14-18)21-19(24)15-5-2-6-16(20)13-15;;/h2-3,5-8,13-14H,4,9-12,20H2,1H3,(H,21,24);2*1H.
What are the key properties of 3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride?
3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride has a molecular weight of 461.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride is sourced from PubChem (CID 119876383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).