4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline

C12H18ClN3O2S — CID 28542859

IUPAC4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
SMILESCN1CCCN(S(=O)(=O)c2cc(N)ccc2Cl)CC1
InChIInChI=1S/C12H18ClN3O2S/c1-15-5-2-6-16(8-7-15)19(17,18)12-9-10(14)3-4-11(12)13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyGRFWHKKMEZEHAG-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.25
Rot. Bonds2

About 4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline

4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline (PubChem CID 28542859) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
PubChem CID28542859
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
SMILESCN1CCCN(S(=O)(=O)c2cc(N)ccc2Cl)CC1
InChIInChI=1S/C12H18ClN3O2S/c1-15-5-2-6-16(8-7-15)19(17,18)12-9-10(14)3-4-11(12)13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyGRFWHKKMEZEHAG-UHFFFAOYSA-N
XLogP1.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.25
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-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61125223
5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]pyridin-2-amine
CID 75441729
1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine
CID 28796172
1-(5-amino-2-chlorophenyl)sulfonylpiperidin-4-amine
CID 164885281
4-chloro-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 56919777
2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 62957756
methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125849
1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350706
1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350610
4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 54888361
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
2-(5-amino-2-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855367

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The IUPAC name of 4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline (CID 28542859) is 4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline.
What is the SMILES notation for 4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The canonical SMILES for 4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline is CN1CCCN(S(=O)(=O)c2cc(N)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The InChIKey is GRFWHKKMEZEHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-15-5-2-6-16(8-7-15)19(17,18)12-9-10(14)3-4-11(12)13/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of 4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline has a molecular weight of 303.81 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline is sourced from PubChem (CID 28542859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).