3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide

C14H23ClN2O2S — CID 107091328

IUPAC3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(CNC(C)C)c(Cl)c1
InChIInChI=1S/C14H23ClN2O2S/c1-10(2)8-17-20(18,19)13-6-5-12(14(15)7-13)9-16-11(3)4/h5-7,10-11,16-17H,8-9H2,1-4H3
InChIKeyRZVZGJWYKOOXEC-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.77
Rot. Bonds7

About 3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide

3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 107091328) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID107091328
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(CNC(C)C)c(Cl)c1
InChIInChI=1S/C14H23ClN2O2S/c1-10(2)8-17-20(18,19)13-6-5-12(14(15)7-13)9-16-11(3)4/h5-7,10-11,16-17H,8-9H2,1-4H3
InChIKeyRZVZGJWYKOOXEC-UHFFFAOYSA-N
XLogP2.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(3-methylbutyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106059168
3-chloro-N-ethyl-N-propan-2-yl-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091216
3-chloro-4-[(propan-2-ylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031898
3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077984
3-chloro-N-(2-cyclopropylpropyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091650
3-chloro-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 37477959
3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 107090907
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
3-amino-4-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43256978
3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091681
3-chloro-N-(2-cyclopropylpropyl)-4-(ethylaminomethyl)benzenesulfonamide
CID 107091649
3-chloro-N,4-diethylbenzenesulfonamide
CID 165445797

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 107091328) is 3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide is CC(C)CNS(=O)(=O)c1ccc(CNC(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is RZVZGJWYKOOXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-10(2)8-17-20(18,19)13-6-5-12(14(15)7-13)9-16-11(3)4/h5-7,10-11,16-17H,8-9H2,1-4H3.
What are the key properties of 3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 318.87 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 107091328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).