3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide

C23H21Cl3N4O4S2 — CID 18377006

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
SMILESCN1CCN(S(=O)(=O)c2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
InChIInChI=1S/C23H21Cl3N4O4S2/c1-29-8-10-30(11-9-29)36(33,34)19-13-35-21(20(19)26)23(32)28-18-7-4-15(25)12-17(18)22(31)27-16-5-2-14(24)3-6-16/h2-7,12-13H,8-11H2,1H3,(H,27,31)(H,28,32)
InChIKeyPHWNTWNJCJODDA-UHFFFAOYSA-N
MW587.94 g/mol
LogP5.15
Rot. Bonds6

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide (PubChem CID 18377006) has the molecular formula C23H21Cl3N4O4S2 and a molecular weight of 587.94 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
PubChem CID18377006
Molecular FormulaC23H21Cl3N4O4S2
Molecular Weight587.94 g/mol
Exact Mass586.01
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
SMILESCN1CCN(S(=O)(=O)c2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1
InChIInChI=1S/C23H21Cl3N4O4S2/c1-29-8-10-30(11-9-29)36(33,34)19-13-35-21(20(19)26)23(32)28-18-7-4-15(25)12-17(18)22(31)27-16-5-2-14(24)3-6-16/h2-7,12-13H,8-11H2,1H3,(H,27,31)(H,28,32)
InChIKeyPHWNTWNJCJODDA-UHFFFAOYSA-N
XLogP5.15
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.94
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methyl-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376656
5-chloro-2-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 22495963
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-formylthiophene-2-carboxamide
CID 18376694
N-(4-chloro-2-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968876
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(thiomorpholin-2-ylmethyl)thiophene-2-carboxamide
CID 150834614
2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 34071219
N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 59108390
N-(3-chloro-4-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968879
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
5-chloro-N-(4-chlorophenyl)-2-(ethylamino)benzamide
CID 63501473
2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 99969341
5-bromo-2-chloro-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 100537160

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide (CID 18377006) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide is CN1CCN(S(=O)(=O)c2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
The InChIKey is PHWNTWNJCJODDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O4S2/c1-29-8-10-30(11-9-29)36(33,34)19-13-35-21(20(19)26)23(32)28-18-7-4-15(25)12-17(18)22(31)27-16-5-2-14(24)3-6-16/h2-7,12-13H,8-11H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide has a molecular weight of 587.94 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxamide is sourced from PubChem (CID 18377006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).