3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide

C11H18ClN3O4S2 — CID 106333250

IUPAC3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1Cl
InChIInChI=1S/C11H18ClN3O4S2/c1-8-10(12)6-9(7-11(8)13)21(18,19)15-5-3-4-14-20(2,16)17/h6-7,14-15H,3-5,13H2,1-2H3
InChIKeyPIICZLWBYJHSND-UHFFFAOYSA-N
MW355.87 g/mol
LogP0.45
Rot. Bonds7

About 3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide

3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide (PubChem CID 106333250) has the molecular formula C11H18ClN3O4S2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
PubChem CID106333250
Molecular FormulaC11H18ClN3O4S2
Molecular Weight355.87 g/mol
Exact Mass355.04
IUPAC Name3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1Cl
InChIInChI=1S/C11H18ClN3O4S2/c1-8-10(12)6-9(7-11(8)13)21(18,19)15-5-3-4-14-20(2,16)17/h6-7,14-15H,3-5,13H2,1-2H3
InChIKeyPIICZLWBYJHSND-UHFFFAOYSA-N
XLogP0.45
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 50.45
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

3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
CID 29030378
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61107120
3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
CID 106333213
3-amino-5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 62977381
3-amino-5-chloro-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 63824801
3-amino-5-chloro-4-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106413778
3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide
CID 106392768
3-amino-4-hydroxy-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333265
3-amino-5-chloro-N-[(2-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 29297863
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 62057704
2-[(3-amino-5-chloro-4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43567655

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide (CID 106333250) is 3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide?
The InChIKey is PIICZLWBYJHSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O4S2/c1-8-10(12)6-9(7-11(8)13)21(18,19)15-5-3-4-14-20(2,16)17/h6-7,14-15H,3-5,13H2,1-2H3.
What are the key properties of 3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide?
3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide has a molecular weight of 355.87 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 106333250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).