2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide

C14H22ClNO4S2 — CID 35295404

IUPAC2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide
SMILESCC(C)CC[C@H](C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H22ClNO4S2/c1-10(2)5-6-11(3)16-22(19,20)14-9-12(21(4,17)18)7-8-13(14)15/h7-11,16H,5-6H2,1-4H3/t11-/m0/s1
InChIKeySOKXMLXQXXGNLU-NSHDSACASA-N
MW367.92 g/mol
LogP2.85
Rot. Bonds7

About 2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide

2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide (PubChem CID 35295404) has the molecular formula C14H22ClNO4S2 and a molecular weight of 367.92 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide
PubChem CID35295404
Molecular FormulaC14H22ClNO4S2
Molecular Weight367.92 g/mol
Exact Mass367.07
IUPAC Name2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide
SMILESCC(C)CC[C@H](C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H22ClNO4S2/c1-10(2)5-6-11(3)16-22(19,20)14-9-12(21(4,17)18)7-8-13(14)15/h7-11,16H,5-6H2,1-4H3/t11-/m0/s1
InChIKeySOKXMLXQXXGNLU-NSHDSACASA-N
XLogP2.85
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide
CID 82715577
N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 63251758
4-amino-3-chloro-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 115330116
2-[(2-chloro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43415212
2,5-dichloro-N-pentan-2-ylbenzenesulfonamide
CID 2886118
2,5-dichloro-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 788817
2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
CID 43454734
2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide
CID 62198995
2-chloro-N-[2-(methylamino)ethyl]-5-methylsulfonylbenzenesulfonamide
CID 62656822
5-amino-2-chloro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83176400
2-chloro-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-5-methylsulfonylbenzenesulfonamide
CID 97009359
N-(2-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 63730770

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide (CID 35295404) is 2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide is CC(C)CC[C@H](C)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide?
The InChIKey is SOKXMLXQXXGNLU-NSHDSACASA-N. The full InChI is InChI=1S/C14H22ClNO4S2/c1-10(2)5-6-11(3)16-22(19,20)14-9-12(21(4,17)18)7-8-13(14)15/h7-11,16H,5-6H2,1-4H3/t11-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide?
2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide has a molecular weight of 367.92 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 35295404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).