N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide

C12H18ClN3O3S2 — CID 136526323

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)NC1CCN(C(=O)NCCc2ccc(Cl)s2)C1
InChIInChI=1S/C12H18ClN3O3S2/c1-21(18,19)15-9-5-7-16(8-9)12(17)14-6-4-10-2-3-11(13)20-10/h2-3,9,15H,4-8H2,1H3,(H,14,17)
InChIKeyTWXPVCDCPFXLDE-UHFFFAOYSA-N
MW351.88 g/mol
LogP1.28
Rot. Bonds5

About N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide

N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide (PubChem CID 136526323) has the molecular formula C12H18ClN3O3S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide
PubChem CID136526323
Molecular FormulaC12H18ClN3O3S2
Molecular Weight351.88 g/mol
Exact Mass351.05
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)NC1CCN(C(=O)NCCc2ccc(Cl)s2)C1
InChIInChI=1S/C12H18ClN3O3S2/c1-21(18,19)15-9-5-7-16(8-9)12(17)14-6-4-10-2-3-11(13)20-10/h2-3,9,15H,4-8H2,1H3,(H,14,17)
InChIKeyTWXPVCDCPFXLDE-UHFFFAOYSA-N
XLogP1.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide (CID 136526323) is N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide is CS(=O)(=O)NC1CCN(C(=O)NCCc2ccc(Cl)s2)C1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide?
The InChIKey is TWXPVCDCPFXLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S2/c1-21(18,19)15-9-5-7-16(8-9)12(17)14-6-4-10-2-3-11(13)20-10/h2-3,9,15H,4-8H2,1H3,(H,14,17).
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide?
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide has a molecular weight of 351.88 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(methanesulfonamido)pyrrolidine-1-carboxamide is sourced from PubChem (CID 136526323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).