(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C13H19N3O3S — CID 119702202

IUPAC(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C13H19N3O3S/c1-20(18,19)16-8-2-7-15(9-10-16)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10,14H2,1H3
InChIKeyIGJWZKFEHPQXLF-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.38
Rot. Bonds2

About (4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 119702202) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID119702202
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C13H19N3O3S/c1-20(18,19)16-8-2-7-15(9-10-16)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10,14H2,1H3
InChIKeyIGJWZKFEHPQXLF-UHFFFAOYSA-N
XLogP0.38
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545
(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
5-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one
CID 110809888
3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809956
1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 110809890
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
(4-amino-3,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 63186086
N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 43050311

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 119702202) is (4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is CS(=O)(=O)N1CCCN(C(=O)c2ccc(N)cc2)CC1.
What is the InChIKey of (4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is IGJWZKFEHPQXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-20(18,19)16-8-2-7-15(9-10-16)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10,14H2,1H3.
What are the key properties of (4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 297.38 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119702202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).