2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline

C12H17BrClN3O2S — CID 62957756

IUPAC2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
SMILESCN1CCCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)CC1
InChIInChI=1S/C12H17BrClN3O2S/c1-16-3-2-4-17(6-5-16)20(18,19)11-8-9(14)7-10(15)12(11)13/h7-8H,2-6,15H2,1H3
InChIKeyFHWMUQUPROBRFP-UHFFFAOYSA-N
MW382.71 g/mol
LogP2.01
Rot. Bonds2

About 2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline

2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline (PubChem CID 62957756) has the molecular formula C12H17BrClN3O2S and a molecular weight of 382.71 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
PubChem CID62957756
Molecular FormulaC12H17BrClN3O2S
Molecular Weight382.71 g/mol
Exact Mass380.99
IUPAC Name2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
SMILESCN1CCCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)CC1
InChIInChI=1S/C12H17BrClN3O2S/c1-16-3-2-4-17(6-5-16)20(18,19)11-8-9(14)7-10(15)12(11)13/h7-8H,2-6,15H2,1H3
InChIKeyFHWMUQUPROBRFP-UHFFFAOYSA-N
XLogP2.01
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 52.01
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

2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62987605
5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]pyridin-2-amine
CID 75441729
2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62957606
2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542755
4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 54888361
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55133971
2-bromo-5-chloro-3-(3-ethyl-4-methylpiperazin-1-yl)sulfonylaniline
CID 63605231
2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955319
4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 28542859
3,5-dichloro-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 43255653
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one
CID 63003202
4-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperazin-2-one
CID 55152526

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The IUPAC name of 2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline (CID 62957756) is 2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline is CN1CCCN(S(=O)(=O)c2cc(Cl)cc(N)c2Br)CC1.
What is the InChIKey of 2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The InChIKey is FHWMUQUPROBRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3O2S/c1-16-3-2-4-17(6-5-16)20(18,19)11-8-9(14)7-10(15)12(11)13/h7-8H,2-6,15H2,1H3.
What are the key properties of 2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline has a molecular weight of 382.71 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline is sourced from PubChem (CID 62957756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).