5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C30H32ClN3O4S2 — CID 24949964

IUPAC5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCCSC1CCCCC1)c1ccc2c(c1)N(NCc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C30H32ClN3O4S2/c31-23-9-6-8-21(18-23)20-33-34-26-19-22(29(35)32-16-7-17-39-24-10-2-1-3-11-24)14-15-28(26)40(37,38)27-13-5-4-12-25(27)30(34)36/h4-6,8-9,12-15,18-19,24,33H,1-3,7,10-11,16-17,20H2,(H,32,35)
InChIKeyLUDBBONNYMMIRA-UHFFFAOYSA-N
MW598.19 g/mol
LogP6.02
Rot. Bonds9

About 5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 24949964) has the molecular formula C30H32ClN3O4S2 and a molecular weight of 598.19 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID24949964
Molecular FormulaC30H32ClN3O4S2
Molecular Weight598.19 g/mol
Exact Mass597.15
IUPAC Name5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCCSC1CCCCC1)c1ccc2c(c1)N(NCc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C30H32ClN3O4S2/c31-23-9-6-8-21(18-23)20-33-34-26-19-22(29(35)32-16-7-17-39-24-10-2-1-3-11-24)14-15-28(26)40(37,38)27-13-5-4-12-25(27)30(34)36/h4-6,8-9,12-15,18-19,24,33H,1-3,7,10-11,16-17,20H2,(H,32,35)
InChIKeyLUDBBONNYMMIRA-UHFFFAOYSA-N
XLogP6.02
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.19
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383411
N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383413
5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383418
(11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383420
10-(3-chlorobenzyl)-N-ethyl-11-oxo-N-phenyl-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 3547914
10-(3-chlorobenzyl)-N-isopropyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 4107384
10-(3-Chlorobenzyl)-8-(1-piperidinylcarbonyl)dibenzo[B,F][1,4]thiazepin-11(10H)-one 5,5-dioxide
CID 4131229
N-butyl-10-(3-chlorobenzyl)-N-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 4296039
10-(3-Chlorobenzyl)-8-[(4-methyl-1-piperazinyl)carbonyl]dibenzo[B,F][1,4]thiazepin-11(10H)-one 5-oxide
CID 4303182
4-(4-Chlorobenzenesulfonyl)-3-acetamido-N-[(4-methylphenyl)methyl]benzamide
CID 4549288
5-[(3-chlorophenyl)methyl]-N-(3-methylbutyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5003589
10-(3-Chlorobenzyl)-8-(1-pyrrolidinylcarbonyl)dibenzo[B,F][1,4]thiazepin-11(10H)-one 5,5-dioxide
CID 5097434

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 24949964) is 5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCCSC1CCCCC1)c1ccc2c(c1)N(NCc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of 5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is LUDBBONNYMMIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4S2/c31-23-9-6-8-21(18-23)20-33-34-26-19-22(29(35)32-16-7-17-39-24-10-2-1-3-11-24)14-15-28(26)40(37,38)27-13-5-4-12-25(27)30(34)36/h4-6,8-9,12-15,18-19,24,33H,1-3,7,10-11,16-17,20H2,(H,32,35).
What are the key properties of 5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 598.19 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methylamino]-N-(3-cyclohexylsulfanylpropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 24949964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).