N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide

C17H21NO4S — CID 25039128

IUPACN-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide
SMILESCOC(OC)C(C)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H21NO4S/c1-13(17(21-2)22-3)18-23(19,20)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17-18H,1-3H3
InChIKeyCTRVOTKEZRJDDZ-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.64
Rot. Bonds7

About N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide

N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide (PubChem CID 25039128) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide
PubChem CID25039128
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC NameN-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide
SMILESCOC(OC)C(C)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H21NO4S/c1-13(17(21-2)22-3)18-23(19,20)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17-18H,1-3H3
InChIKeyCTRVOTKEZRJDDZ-UHFFFAOYSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5006401
N-(1,1-dimethoxypropan-2-yl)-4-ethylbenzenesulfonamide
CID 3510544
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
N-(1,1-dimethoxypropan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 5165120
N-(1-aminoethyl)-4-phenylbenzenesulfonamide;hydrochloride
CID 175511527
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5147367
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
4-phenyl-N-propan-2-yloxybenzenesulfonamide
CID 59272998
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
N-(1-methoxybutan-2-yl)-4-phenylbenzenesulfonamide
CID 3754148

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide?
The IUPAC name of N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide (CID 25039128) is N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide?
The canonical SMILES for N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide is COC(OC)C(C)NS(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide?
The InChIKey is CTRVOTKEZRJDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-13(17(21-2)22-3)18-23(19,20)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-13,17-18H,1-3H3.
What are the key properties of N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide?
N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide has a molecular weight of 335.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dimethoxypropan-2-yl)-4-phenylbenzenesulfonamide is sourced from PubChem (CID 25039128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).