(3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid

C15H21NO4S2 — CID 59050235

IUPAC(3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H21NO4S2/c1-11-5-7-12(8-6-11)22(19,20)16-9-4-10-21-15(2,3)13(16)14(17)18/h5-8,13H,4,9-10H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyVYFUZXYAQBUFGT-ZDUSSCGKSA-N
MW343.47 g/mol
LogP2.35
Rot. Bonds3

About (3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid

(3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid (PubChem CID 59050235) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid
PubChem CID59050235
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Name(3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H21NO4S2/c1-11-5-7-12(8-6-11)22(19,20)16-9-4-10-21-15(2,3)13(16)14(17)18/h5-8,13H,4,9-10H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyVYFUZXYAQBUFGT-ZDUSSCGKSA-N
XLogP2.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid?
The IUPAC name of (3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid (CID 59050235) is (3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid?
The canonical SMILES for (3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid?
The InChIKey is VYFUZXYAQBUFGT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO4S2/c1-11-5-7-12(8-6-11)22(19,20)16-9-4-10-21-15(2,3)13(16)14(17)18/h5-8,13H,4,9-10H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid?
(3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid has a molecular weight of 343.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid is sourced from PubChem (CID 59050235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).