2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide

C14H12Cl3N3O3S2 — CID 55662919

IUPAC2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide
SMILESO=C1CN(c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2Cl)CCN1
InChIInChI=1S/C14H12Cl3N3O3S2/c15-9-5-8(1-2-10(9)20-4-3-18-13(21)7-20)19-25(22,23)11-6-12(16)24-14(11)17/h1-2,5-6,19H,3-4,7H2,(H,18,21)
InChIKeyDDYFVVLVJMKSPZ-UHFFFAOYSA-N
MW440.76 g/mol
LogP3.45
Rot. Bonds4

About 2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide

2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide (PubChem CID 55662919) has the molecular formula C14H12Cl3N3O3S2 and a molecular weight of 440.76 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide
PubChem CID55662919
Molecular FormulaC14H12Cl3N3O3S2
Molecular Weight440.76 g/mol
Exact Mass438.94
IUPAC Name2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide
SMILESO=C1CN(c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2Cl)CCN1
InChIInChI=1S/C14H12Cl3N3O3S2/c15-9-5-8(1-2-10(9)20-4-3-18-13(21)7-20)19-25(22,23)11-6-12(16)24-14(11)17/h1-2,5-6,19H,3-4,7H2,(H,18,21)
InChIKeyDDYFVVLVJMKSPZ-UHFFFAOYSA-N
XLogP3.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.76
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-5-methylthiophene-2-sulfonamide
CID 47029422
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzenesulfonamide
CID 55664182
N-(4-amino-3-chlorophenyl)-2,5-dichlorothiophene-3-sulfonamide
CID 43604417
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
2,5-dichloro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-3-sulfonamide
CID 17495366
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46468044
(E)-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 55663147
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
N-anthracen-2-yl-2,5-dichlorothiophene-3-sulfonamide
CID 3600344
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-5-morpholin-4-ylsulfonylfuran-2-carboxamide
CID 46485397
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 71896620

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide (CID 55662919) is 2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide is O=C1CN(c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2Cl)CCN1.
What is the InChIKey of 2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide?
The InChIKey is DDYFVVLVJMKSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3N3O3S2/c15-9-5-8(1-2-10(9)20-4-3-18-13(21)7-20)19-25(22,23)11-6-12(16)24-14(11)17/h1-2,5-6,19H,3-4,7H2,(H,18,21).
What are the key properties of 2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide?
2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide has a molecular weight of 440.76 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 55662919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).