methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate

C16H22BrNO4S2 — CID 10574917

IUPACmethyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate
SMILESCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Br)cc2C)CCCSC1(C)C
InChIInChI=1S/C16H22BrNO4S2/c1-11-10-12(17)6-7-13(11)24(20,21)18-8-5-9-23-16(2,3)14(18)15(19)22-4/h6-7,10,14H,5,8-9H2,1-4H3/t14-/m0/s1
InChIKeyYPAXUZZBOQCLHA-AWEZNQCLSA-N
MW436.39 g/mol
LogP3.21
Rot. Bonds3

About methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate

methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate (PubChem CID 10574917) has the molecular formula C16H22BrNO4S2 and a molecular weight of 436.39 g/mol. Its IUPAC name is methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate
PubChem CID10574917
Molecular FormulaC16H22BrNO4S2
Molecular Weight436.39 g/mol
Exact Mass435.02
IUPAC Namemethyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate
SMILESCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Br)cc2C)CCCSC1(C)C
InChIInChI=1S/C16H22BrNO4S2/c1-11-10-12(17)6-7-13(11)24(20,21)18-8-5-9-23-16(2,3)14(18)15(19)22-4/h6-7,10,14H,5,8-9H2,1-4H3/t14-/m0/s1
InChIKeyYPAXUZZBOQCLHA-AWEZNQCLSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 10598306
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CID 10598307
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CID 10599810
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CID 10763943
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CID 17896014
CID 17896014
CID 20575845
CID 20575845
CID 59050225
CID 59050225
CID 69951031
CID 69951031
CID 85259681
CID 85259681
CID 4462517
CID 4462517

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate?
The IUPAC name of methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate (CID 10574917) is methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate?
The canonical SMILES for methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate is COC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Br)cc2C)CCCSC1(C)C.
What is the InChIKey of methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate?
The InChIKey is YPAXUZZBOQCLHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22BrNO4S2/c1-11-10-12(17)6-7-13(11)24(20,21)18-8-5-9-23-16(2,3)14(18)15(19)22-4/h6-7,10,14H,5,8-9H2,1-4H3/t14-/m0/s1.
What are the key properties of methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate?
methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate has a molecular weight of 436.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(4-bromo-2-methylphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate is sourced from PubChem (CID 10574917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).