N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C16H16ClN3O4S2 — CID 32833995

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)s3)c2)CCN1
InChIInChI=1S/C16H16ClN3O4S2/c17-14-5-4-12(25-14)9-19-16(22)11-2-1-3-13(8-11)26(23,24)20-7-6-18-15(21)10-20/h1-5,8H,6-7,9-10H2,(H,18,21)(H,19,22)
InChIKeyTVVCKRYXTYXNDF-UHFFFAOYSA-N
MW413.91 g/mol
LogP1.45
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 32833995) has the molecular formula C16H16ClN3O4S2 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID32833995
Molecular FormulaC16H16ClN3O4S2
Molecular Weight413.91 g/mol
Exact Mass413.03
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)s3)c2)CCN1
InChIInChI=1S/C16H16ClN3O4S2/c17-14-5-4-12(25-14)9-19-16(22)11-2-1-3-13(8-11)26(23,24)20-7-6-18-15(21)10-20/h1-5,8H,6-7,9-10H2,(H,18,21)(H,19,22)
InChIKeyTVVCKRYXTYXNDF-UHFFFAOYSA-N
XLogP1.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30855899
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 56558648
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
N-(7-methyloctyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 36619157
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 55556849
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46486198
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55635743
N-(2-chloro-4-fluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559777
N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46604362
N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332368

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 32833995) is N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is O=C1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)s3)c2)CCN1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is TVVCKRYXTYXNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S2/c17-14-5-4-12(25-14)9-19-16(22)11-2-1-3-13(8-11)26(23,24)20-7-6-18-15(21)10-20/h1-5,8H,6-7,9-10H2,(H,18,21)(H,19,22).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 413.91 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 32833995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).