(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide

C23H23BrN2O5S2 — CID 57016021

IUPAC(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3sccc3[C@H](Cc3ccc(Br)cc3)[C@H]2C(=O)NO)cc1
InChIInChI=1S/C23H23BrN2O5S2/c1-31-17-6-8-18(9-7-17)33(29,30)26-12-10-21-19(11-13-32-21)20(22(26)23(27)25-28)14-15-2-4-16(24)5-3-15/h2-9,11,13,20,22,28H,10,12,14H2,1H3,(H,25,27)/t20-,22-/m0/s1
InChIKeyADIFJFHYZCNDSS-UNMCSNQZSA-N
MW551.48 g/mol
LogP3.97
Rot. Bonds6

About (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide

(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide (PubChem CID 57016021) has the molecular formula C23H23BrN2O5S2 and a molecular weight of 551.48 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide.

Molecular Properties

Compound Name(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
PubChem CID57016021
Molecular FormulaC23H23BrN2O5S2
Molecular Weight551.48 g/mol
Exact Mass550.02
IUPAC Name(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3sccc3[C@H](Cc3ccc(Br)cc3)[C@H]2C(=O)NO)cc1
InChIInChI=1S/C23H23BrN2O5S2/c1-31-17-6-8-18(9-7-17)33(29,30)26-12-10-21-19(11-13-32-21)20(22(26)23(27)25-28)14-15-2-4-16(24)5-3-15/h2-9,11,13,20,22,28H,10,12,14H2,1H3,(H,25,27)/t20-,22-/m0/s1
InChIKeyADIFJFHYZCNDSS-UNMCSNQZSA-N
XLogP3.97
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,4-dihydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
CID 20577813
(4R,5R)-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4-(phenylsulfanylmethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide
CID 139966455
methyl (4R,5S)-4-(2-methoxyethyl)-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 139966453
methyl (4S,5S)-6-(4-methoxyphenyl)sulfonyl-4-(3-methylbutyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 57051372
methyl 5-(4-bromophenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565449
methyl (4S,5S)-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylate
CID 57030008
(4S)-5-(4-methoxyphenyl)sulfonyl-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 38259146
methyl (5R,6R)-7-(4-methoxyphenyl)sulfonyl-5-(2-phenylethyl)-5,6,8,9-tetrahydro-4H-thieno[2,3-d]azocine-6-carboxylate
CID 139966482
methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565484
[6-(hydroxycarbamoyl)-5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-yl] N-propan-2-ylcarbamate
CID 54155630
methyl 5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565495
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide (CID 57016021) is (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide.
What is the SMILES notation for (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide is COc1ccc(S(=O)(=O)N2CCc3sccc3[C@H](Cc3ccc(Br)cc3)[C@H]2C(=O)NO)cc1.
What is the InChIKey of (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
The InChIKey is ADIFJFHYZCNDSS-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H23BrN2O5S2/c1-31-17-6-8-18(9-7-17)33(29,30)26-12-10-21-19(11-13-32-21)20(22(26)23(27)25-28)14-15-2-4-16(24)5-3-15/h2-9,11,13,20,22,28H,10,12,14H2,1H3,(H,25,27)/t20-,22-/m0/s1.
What are the key properties of (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide?
(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide has a molecular weight of 551.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxamide is sourced from PubChem (CID 57016021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).