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

C14H18BrNO4S2 — CID 10763943

IUPAC(3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid
SMILESCC1(C)SCCCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(=O)O
InChIInChI=1S/C14H18BrNO4S2/c1-14(2)12(13(17)18)16(8-3-9-21-14)22(19,20)11-6-4-10(15)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyZSMURSYFKSXPCF-LBPRGKRZSA-N
MW408.34 g/mol
LogP2.81
Rot. Bonds3

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

(3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid (PubChem CID 10763943) has the molecular formula C14H18BrNO4S2 and a molecular weight of 408.34 g/mol. Its IUPAC name is (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid
PubChem CID10763943
Molecular FormulaC14H18BrNO4S2
Molecular Weight408.34 g/mol
Exact Mass406.99
IUPAC Name(3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid
SMILESCC1(C)SCCCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(=O)O
InChIInChI=1S/C14H18BrNO4S2/c1-14(2)12(13(17)18)16(8-3-9-21-14)22(19,20)11-6-4-10(15)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyZSMURSYFKSXPCF-LBPRGKRZSA-N
XLogP2.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid?
The IUPAC name of (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid (CID 10763943) is (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid.
What is the SMILES notation for (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid?
The canonical SMILES for (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid is CC1(C)SCCCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid?
The InChIKey is ZSMURSYFKSXPCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrNO4S2/c1-14(2)12(13(17)18)16(8-3-9-21-14)22(19,20)11-6-4-10(15)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid?
(3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid has a molecular weight of 408.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid is sourced from PubChem (CID 10763943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).