4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide

C10H16BrN3O4S2 — CID 106333201

IUPAC4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
SMILESCS(=O)(=O)NCCCNS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C10H16BrN3O4S2/c1-19(15,16)13-5-2-6-14-20(17,18)8-3-4-10(12)9(11)7-8/h3-4,7,13-14H,2,5-6,12H2,1H3
InChIKeyZCZTXDLKGUMROG-UHFFFAOYSA-N
MW386.29 g/mol
LogP0.25
Rot. Bonds7

About 4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide

4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide (PubChem CID 106333201) has the molecular formula C10H16BrN3O4S2 and a molecular weight of 386.29 g/mol. Its IUPAC name is 4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
PubChem CID106333201
Molecular FormulaC10H16BrN3O4S2
Molecular Weight386.29 g/mol
Exact Mass384.98
IUPAC Name4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
SMILESCS(=O)(=O)NCCCNS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C10H16BrN3O4S2/c1-19(15,16)13-5-2-6-14-20(17,18)8-3-4-10(12)9(11)7-8/h3-4,7,13-14H,2,5-6,12H2,1H3
InChIKeyZCZTXDLKGUMROG-UHFFFAOYSA-N
XLogP0.25
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[3-(methanesulfonamido)propyl]-3-methoxybenzenesulfonamide
CID 106333246
3-amino-4-hydroxy-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333265
4-amino-3-bromo-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465284
3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 39634777
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 113288285
4-amino-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43545911
N-[3-(2-amino-5-bromoanilino)propyl]methanesulfonamide
CID 114174825
3-(aminomethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106335796
2-amino-5-fluoro-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333204
3-hydroxy-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106340026
4-amino-N-benzyl-3-bromobenzenesulfonamide
CID 62058559
3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide
CID 106333253

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide?
The IUPAC name of 4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide (CID 106333201) is 4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide is CS(=O)(=O)NCCCNS(=O)(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of 4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide?
The InChIKey is ZCZTXDLKGUMROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O4S2/c1-19(15,16)13-5-2-6-14-20(17,18)8-3-4-10(12)9(11)7-8/h3-4,7,13-14H,2,5-6,12H2,1H3.
What are the key properties of 4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide?
4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide has a molecular weight of 386.29 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide is sourced from PubChem (CID 106333201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).