2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C30H28ClN7O3S2 — CID 4676072

IUPAC2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C30H28ClN7O3S2/c31-20-12-14-22(15-13-20)38-29(25-18-33-26-10-4-3-9-24(25)26)35-36-30(38)42-19-28(39)34-21-7-6-8-23(17-21)43(40,41)37-27-11-2-1-5-16-32-27/h3-4,6-10,12-15,17-18,33H,1-2,5,11,16,19H2,(H,32,37)(H,34,39)
InChIKeyDUGAVNQQVMTHDT-UHFFFAOYSA-N
MW634.19 g/mol
LogP6.05
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 4676072) has the molecular formula C30H28ClN7O3S2 and a molecular weight of 634.19 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID4676072
Molecular FormulaC30H28ClN7O3S2
Molecular Weight634.19 g/mol
Exact Mass633.14
IUPAC Name2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C30H28ClN7O3S2/c31-20-12-14-22(15-13-20)38-29(25-18-33-26-10-4-3-9-24(25)26)35-36-30(38)42-19-28(39)34-21-7-6-8-23(17-21)43(40,41)37-27-11-2-1-5-16-32-27/h3-4,6-10,12-15,17-18,33H,1-2,5,11,16,19H2,(H,32,37)(H,34,39)
InChIKeyDUGAVNQQVMTHDT-UHFFFAOYSA-N
XLogP6.05
TPSA134.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.19
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide with MolForge

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Related Compounds

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4007153
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 135585115
N-(3-chlorophenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4581160
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 16570865
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4188858
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 135710263
2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3597795
N-(3-acetylphenyl)-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710399
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 3457198
2-[[1-(4-chlorophenyl)cyclohexyl]amino]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 75532375
N-(5-chloro-2-methoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3615849
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4608627

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 4676072) is 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is DUGAVNQQVMTHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O3S2/c31-20-12-14-22(15-13-20)38-29(25-18-33-26-10-4-3-9-24(25)26)35-36-30(38)42-19-28(39)34-21-7-6-8-23(17-21)43(40,41)37-27-11-2-1-5-16-32-27/h3-4,6-10,12-15,17-18,33H,1-2,5,11,16,19H2,(H,32,37)(H,34,39).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 634.19 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 4676072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).