3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide

C11H18N2O3S — CID 107213362

IUPAC3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NC[C@H](C)O)c1
InChIInChI=1S/C11H18N2O3S/c1-7-4-10(12)9(3)11(5-7)17(15,16)13-6-8(2)14/h4-5,8,13-14H,6,12H2,1-3H3/t8-/m0/s1
InChIKeyCBWOHXKYOAHAEG-QMMMGPOBSA-N
MW258.34 g/mol
LogP0.54
Rot. Bonds4

About 3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide

3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 107213362) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide
PubChem CID107213362
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NC[C@H](C)O)c1
InChIInChI=1S/C11H18N2O3S/c1-7-4-10(12)9(3)11(5-7)17(15,16)13-6-8(2)14/h4-5,8,13-14H,6,12H2,1-3H3/t8-/m0/s1
InChIKeyCBWOHXKYOAHAEG-QMMMGPOBSA-N
XLogP0.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-ethyl-2-hydroxypentyl)-2,5-dimethylbenzenesulfonamide
CID 106284208
3-amino-N-(2-hydroxy-3-methoxypropyl)-2,5-dimethylbenzenesulfonamide
CID 79889329
5-amino-N-(2-hydroxypropyl)-2,3-dimethylbenzenesulfonamide
CID 43498713
N-(2-hydroxypropyl)-2,3,4,5-tetramethylbenzenesulfonamide
CID 50876433
3-amino-N-(2-hydroxypropyl)-4,5-dimethylbenzenesulfonamide
CID 43498714
3-amino-N-[(2S)-2-hydroxypropyl]-5-methylbenzenesulfonamide
CID 93081254
2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-N,N-dimethylacetamide
CID 79889906
5-amino-2-chloro-N-[(2R)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 107213312
3-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 79889074
3-amino-N-(1-hydroxy-4-methylpentan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 79889407
2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-N-tert-butylacetamide
CID 115355937
N-(2-hydroxypropyl)-2,4,5-trimethylbenzenesulfonamide
CID 43845575

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide (CID 107213362) is 3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)NC[C@H](C)O)c1.
What is the InChIKey of 3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is CBWOHXKYOAHAEG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-7-4-10(12)9(3)11(5-7)17(15,16)13-6-8(2)14/h4-5,8,13-14H,6,12H2,1-3H3/t8-/m0/s1.
What are the key properties of 3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide?
3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 258.34 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-2-hydroxypropyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 107213362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).