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

C15H20BrNO4S2 — CID 10598307

IUPACmethyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate
SMILESCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Br)cc2)CCCSC1(C)C
InChIInChI=1S/C15H20BrNO4S2/c1-15(2)13(14(18)21-3)17(9-4-10-22-15)23(19,20)12-7-5-11(16)6-8-12/h5-8,13H,4,9-10H2,1-3H3/t13-/m0/s1
InChIKeyMOHDHNHLRCJQDD-ZDUSSCGKSA-N
MW422.37 g/mol
LogP2.90
Rot. Bonds3

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

methyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate (PubChem CID 10598307) has the molecular formula C15H20BrNO4S2 and a molecular weight of 422.37 g/mol. Its IUPAC name is methyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate
PubChem CID10598307
Molecular FormulaC15H20BrNO4S2
Molecular Weight422.37 g/mol
Exact Mass421.00
IUPAC Namemethyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate
SMILESCOC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Br)cc2)CCCSC1(C)C
InChIInChI=1S/C15H20BrNO4S2/c1-15(2)13(14(18)21-3)17(9-4-10-22-15)23(19,20)12-7-5-11(16)6-8-12/h5-8,13H,4,9-10H2,1-3H3/t13-/m0/s1
InChIKeyMOHDHNHLRCJQDD-ZDUSSCGKSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate?
The IUPAC name of methyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate (CID 10598307) is methyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate?
The canonical SMILES for methyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate is COC(=O)[C@@H]1N(S(=O)(=O)c2ccc(Br)cc2)CCCSC1(C)C.
What is the InChIKey of methyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate?
The InChIKey is MOHDHNHLRCJQDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20BrNO4S2/c1-15(2)13(14(18)21-3)17(9-4-10-22-15)23(19,20)12-7-5-11(16)6-8-12/h5-8,13H,4,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate?
methyl (3S)-4-(4-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate has a molecular weight of 422.37 g/mol, XLogP of 2.90, 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-bromophenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylate is sourced from PubChem (CID 10598307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).