N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide

C17H20ClN3O3S2 — CID 3575923

IUPACN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
SMILESO=C(CNCc1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C17H20ClN3O3S2/c18-15-6-5-14(26(23,24)21-7-1-2-8-21)10-16(15)20-17(22)12-19-11-13-4-3-9-25-13/h3-6,9-10,19H,1-2,7-8,11-12H2,(H,20,22)
InChIKeyBJEMMLPLLZDTLH-UHFFFAOYSA-N
MW413.95 g/mol
LogP2.91
Rot. Bonds7

About N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide

N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide (PubChem CID 3575923) has the molecular formula C17H20ClN3O3S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
PubChem CID3575923
Molecular FormulaC17H20ClN3O3S2
Molecular Weight413.95 g/mol
Exact Mass413.06
IUPAC NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
SMILESO=C(CNCc1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C17H20ClN3O3S2/c18-15-6-5-14(26(23,24)21-7-1-2-8-21)10-16(15)20-17(22)12-19-11-13-4-3-9-25-13/h3-6,9-10,19H,1-2,7-8,11-12H2,(H,20,22)
InChIKeyBJEMMLPLLZDTLH-UHFFFAOYSA-N
XLogP2.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide?
The IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide (CID 3575923) is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide.
What is the SMILES notation for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide?
The canonical SMILES for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide is O=C(CNCc1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide?
The InChIKey is BJEMMLPLLZDTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S2/c18-15-6-5-14(26(23,24)21-7-1-2-8-21)10-16(15)20-17(22)12-19-11-13-4-3-9-25-13/h3-6,9-10,19H,1-2,7-8,11-12H2,(H,20,22).
What are the key properties of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide?
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide has a molecular weight of 413.95 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(thiophen-2-ylmethylamino)acetamide is sourced from PubChem (CID 3575923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).