4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide

C17H28ClNO3S — CID 67368466

IUPAC4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C(CO)CC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H28ClNO3S/c1-13(2)9-10-19(16(12-20)11-14(3)4)23(21,22)17-7-5-15(18)6-8-17/h5-8,13-14,16,20H,9-12H2,1-4H3
InChIKeyPQTDLIWBKAVZOT-UHFFFAOYSA-N
MW361.94 g/mol
LogP3.78
Rot. Bonds9

About 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide

4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 67368466) has the molecular formula C17H28ClNO3S and a molecular weight of 361.94 g/mol. Its IUPAC name is 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
PubChem CID67368466
Molecular FormulaC17H28ClNO3S
Molecular Weight361.94 g/mol
Exact Mass361.15
IUPAC Name4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C(CO)CC(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H28ClNO3S/c1-13(2)9-10-19(16(12-20)11-14(3)4)23(21,22)17-7-5-15(18)6-8-17/h5-8,13-14,16,20H,9-12H2,1-4H3
InChIKeyPQTDLIWBKAVZOT-UHFFFAOYSA-N
XLogP3.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.94
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 67368681
4-chloro-N-(2-chloro-3-phenylprop-2-enyl)-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 87373691
ethyl (E)-4-[(4-chlorophenyl)sulfonyl-(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoate
CID 67369690
N-[(Z)-2-bromo-3-phenylprop-2-enyl]-4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 87374153
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-[(E)-3-(3-methylphenyl)prop-2-enyl]benzenesulfonamide
CID 67369106
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
4-chloro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
CID 67366702
N-benzyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 22711666
4-amino-N-(6-amino-1-hydroxyhexan-2-yl)-3-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 18009008
(2R)-2-[4-bromohexyl-(4-chlorophenyl)sulfonylamino]-4-methylpentanamide
CID 67195389
N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 67531312
4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide (CID 67368466) is 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide is CC(C)CCN(C(CO)CC(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is PQTDLIWBKAVZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO3S/c1-13(2)9-10-19(16(12-20)11-14(3)4)23(21,22)17-7-5-15(18)6-8-17/h5-8,13-14,16,20H,9-12H2,1-4H3.
What are the key properties of 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide?
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 361.94 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 67368466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).