2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide

C19H14Cl3N3O4S3 — CID 4847454

IUPAC2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide
SMILESO=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C19H14Cl3N3O4S3/c20-12-3-7-14(8-4-12)30-10-17(26)23-24-19(27)11-1-5-13(6-2-11)25-32(28,29)15-9-16(21)31-18(15)22/h1-9,25H,10H2,(H,23,26)(H,24,27)
InChIKeyZRAITUPOEPLUJJ-UHFFFAOYSA-N
MW550.90 g/mol
LogP5.06
Rot. Bonds7

About 2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide

2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide (PubChem CID 4847454) has the molecular formula C19H14Cl3N3O4S3 and a molecular weight of 550.90 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide
PubChem CID4847454
Molecular FormulaC19H14Cl3N3O4S3
Molecular Weight550.90 g/mol
Exact Mass548.92
IUPAC Name2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide
SMILESO=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C19H14Cl3N3O4S3/c20-12-3-7-14(8-4-12)30-10-17(26)23-24-19(27)11-1-5-13(6-2-11)25-32(28,29)15-9-16(21)31-18(15)22/h1-9,25H,10H2,(H,23,26)(H,24,27)
InChIKeyZRAITUPOEPLUJJ-UHFFFAOYSA-N
XLogP5.06
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.90
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 166191023
4-chloro-N'-[2-(4-methoxyphenyl)sulfanylacetyl]benzohydrazide
CID 26649394
4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzenecarbothioamide
CID 43344174
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 24538035
4-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4832063
4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-N-(pyridin-2-ylmethyl)benzamide
CID 2475991
4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 4969477
N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-(diethylamino)benzohydrazide
CID 7434037
4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-N-(2-morpholin-4-ylphenyl)benzamide
CID 4842248
N'-[2-(4-chlorophenyl)sulfanylacetyl]-2,3-dihydro-1-benzofuran-5-carbohydrazide
CID 55578936
4-chloro-N'-[2-(2-methylphenyl)sulfanylacetyl]benzohydrazide
CID 7780155
2,5-dichloro-N-[4-(2-chloroethyl)phenyl]thiophene-3-sulfonamide
CID 65030855

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide (CID 4847454) is 2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide is O=C(CSc1ccc(Cl)cc1)NNC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1.
What is the InChIKey of 2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide?
The InChIKey is ZRAITUPOEPLUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N3O4S3/c20-12-3-7-14(8-4-12)30-10-17(26)23-24-19(27)11-1-5-13(6-2-11)25-32(28,29)15-9-16(21)31-18(15)22/h1-9,25H,10H2,(H,23,26)(H,24,27).
What are the key properties of 2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide?
2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide has a molecular weight of 550.90 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 4847454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).