(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol

C14H23NO5S2 — CID 96504192

IUPAC(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)[C@@H](CO)Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C14H23NO5S2/c1-14(2,3)13(9-16)15-11-7-6-10(21(4,17)18)8-12(11)22(5,19)20/h6-8,13,15-16H,9H2,1-5H3/t13-/m1/s1
InChIKeyAWTLRLDMSUOCFH-CYBMUJFWSA-N
MW349.47 g/mol
LogP1.31
Rot. Bonds5

About (2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol

(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol (PubChem CID 96504192) has the molecular formula C14H23NO5S2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
PubChem CID96504192
Molecular FormulaC14H23NO5S2
Molecular Weight349.47 g/mol
Exact Mass349.10
IUPAC Name(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)[C@@H](CO)Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C14H23NO5S2/c1-14(2,3)13(9-16)15-11-7-6-10(21(4,17)18)8-12(11)22(5,19)20/h6-8,13,15-16H,9H2,1-5H3/t13-/m1/s1
InChIKeyAWTLRLDMSUOCFH-CYBMUJFWSA-N
XLogP1.31
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol?
The IUPAC name of (2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol (CID 96504192) is (2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for (2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for (2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol is CC(C)(C)[C@@H](CO)Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O.
What is the InChIKey of (2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol?
The InChIKey is AWTLRLDMSUOCFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H23NO5S2/c1-14(2,3)13(9-16)15-11-7-6-10(21(4,17)18)8-12(11)22(5,19)20/h6-8,13,15-16H,9H2,1-5H3/t13-/m1/s1.
What are the key properties of (2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol?
(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol has a molecular weight of 349.47 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 96504192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).