4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide

C12H19ClN2O3S — CID 115329913

IUPAC4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCO)S(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H19ClN2O3S/c1-9(2)15(6-3-7-16)19(17,18)10-4-5-12(14)11(13)8-10/h4-5,8-9,16H,3,6-7,14H2,1-2H3
InChIKeyKTOXNGFIDMPQAE-UHFFFAOYSA-N
MW306.81 g/mol
LogP1.70
Rot. Bonds6

About 4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide

4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 115329913) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.81 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID115329913
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.81 g/mol
Exact Mass306.08
IUPAC Name4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCO)S(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H19ClN2O3S/c1-9(2)15(6-3-7-16)19(17,18)10-4-5-12(14)11(13)8-10/h4-5,8-9,16H,3,6-7,14H2,1-2H3
InChIKeyKTOXNGFIDMPQAE-UHFFFAOYSA-N
XLogP1.70
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
6-amino-5-chloro-N-(3-hydroxypropyl)-N-propan-2-ylpyridine-3-sulfonamide
CID 64599948
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide
CID 23323135
3-amino-4-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577710
4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 18009008
3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 55205685
4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 106919760
2,5-dichloro-N-(3-hydroxypropyl)-3,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 61039183
4-amino-N-ethyl-N-(3-hydroxypropyl)-3-methylbenzenesulfonamide
CID 113468571
3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916249
4-amino-3-bromo-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230037

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide (CID 115329913) is 4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCCO)S(=O)(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is KTOXNGFIDMPQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-9(2)15(6-3-7-16)19(17,18)10-4-5-12(14)11(13)8-10/h4-5,8-9,16H,3,6-7,14H2,1-2H3.
What are the key properties of 4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 306.81 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 115329913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).