5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

C20H18ClN3O4S2 — CID 29055823

IUPAC5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(Cl)s3)c2)cc1
InChIInChI=1S/C20H18ClN3O4S2/c1-13(23-24-30(26,27)17-8-6-16(28-2)7-9-17)14-4-3-5-15(12-14)22-20(25)18-10-11-19(21)29-18/h3-12,24H,1-2H3,(H,22,25)/b23-13+
InChIKeyBWDOSBJGZXZXTN-YDZHTSKRSA-N
MW463.97 g/mol
LogP4.36
Rot. Bonds7

About 5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide

5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 29055823) has the molecular formula C20H18ClN3O4S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID29055823
Molecular FormulaC20H18ClN3O4S2
Molecular Weight463.97 g/mol
Exact Mass463.04
IUPAC Name5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(Cl)s3)c2)cc1
InChIInChI=1S/C20H18ClN3O4S2/c1-13(23-24-30(26,27)17-8-6-16(28-2)7-9-17)14-4-3-5-15(12-14)22-20(25)18-10-11-19(21)29-18/h3-12,24H,1-2H3,(H,22,25)/b23-13+
InChIKeyBWDOSBJGZXZXTN-YDZHTSKRSA-N
XLogP4.36
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(Z)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 6264160
N-[3-[N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]-4-chlorobenzamide
CID 3431894
3,4-dimethoxy-N-[3-[(Z)-C-methyl-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]phenyl]benzamide
CID 6016904
N-[3-[N-(benzenesulfonamido)-C-methylcarbonimidoyl]phenyl]-3,4-dimethoxybenzamide
CID 1009138
N-[4-[(Z)-N-(benzenesulfonamido)-C-methylcarbonimidoyl]phenyl]-4-methoxybenzamide
CID 6381588
N-[3-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
CID 5454915
N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
CID 1225544
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 6161520
N-[1-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5013052
3-[(4-methoxyphenyl)sulfonylamino]-N-[4-[4-[[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]phenyl]phenyl]benzamide
CID 121043305
5-chloro-N-[4-(methylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 4802431
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-methylbenzenesulfonamide
CID 9073564

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide (CID 29055823) is 5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is COc1ccc(S(=O)(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(Cl)s3)c2)cc1.
What is the InChIKey of 5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is BWDOSBJGZXZXTN-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H18ClN3O4S2/c1-13(23-24-30(26,27)17-8-6-16(28-2)7-9-17)14-4-3-5-15(12-14)22-20(25)18-10-11-19(21)29-18/h3-12,24H,1-2H3,(H,22,25)/b23-13+.
What are the key properties of 5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide?
5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[(E)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 29055823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).