3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide

C12H17ClN2O4S — CID 106099275

IUPAC3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCC2(O)CCOC2)cc1Cl
InChIInChI=1S/C12H17ClN2O4S/c1-8-10(13)4-9(5-11(8)14)20(17,18)15-6-12(16)2-3-19-7-12/h4-5,15-16H,2-3,6-7,14H2,1H3
InChIKeyDXYTTXZFJVXBEE-UHFFFAOYSA-N
MW320.80 g/mol
LogP0.66
Rot. Bonds4

About 3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide

3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 106099275) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID106099275
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCC2(O)CCOC2)cc1Cl
InChIInChI=1S/C12H17ClN2O4S/c1-8-10(13)4-9(5-11(8)14)20(17,18)15-6-12(16)2-3-19-7-12/h4-5,15-16H,2-3,6-7,14H2,1H3
InChIKeyDXYTTXZFJVXBEE-UHFFFAOYSA-N
XLogP0.66
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848049
3-amino-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104868491
N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848060
3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103848081
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848090
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 106100372
4-amino-2,6-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099213
3-amino-5-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methylbenzenesulfonamide
CID 116791950
N-[(3-hydroxyoxolan-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 103848152
2-chloro-4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848197
3-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 116792216

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide (CID 106099275) is 3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCC2(O)CCOC2)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is DXYTTXZFJVXBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-8-10(13)4-9(5-11(8)14)20(17,18)15-6-12(16)2-3-19-7-12/h4-5,15-16H,2-3,6-7,14H2,1H3.
What are the key properties of 3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 320.80 g/mol, XLogP of 0.66, 4 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-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 106099275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).