N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide

C17H21N3O3S2 — CID 119634459

IUPACN-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide
SMILESNCC1CCCN1C(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C17H21N3O3S2/c18-12-15-3-1-9-20(15)16(21)11-13-5-7-14(8-6-13)19-25(22,23)17-4-2-10-24-17/h2,4-8,10,15,19H,1,3,9,11-12,18H2
InChIKeyXPMLOPNUVDUTII-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.04
Rot. Bonds6

About N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide

N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide (PubChem CID 119634459) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide
PubChem CID119634459
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide
SMILESNCC1CCCN1C(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C17H21N3O3S2/c18-12-15-3-1-9-20(15)16(21)11-13-5-7-14(8-6-13)19-25(22,23)17-4-2-10-24-17/h2,4-8,10,15,19H,1,3,9,11-12,18H2
InChIKeyXPMLOPNUVDUTII-UHFFFAOYSA-N
XLogP2.04
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]phenyl]thiophene-2-sulfonamide
CID 55814844
N-[4-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide;hydrochloride
CID 120571168
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 81483813
N-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]phenyl]thiophene-2-sulfonamide
CID 78851118
N-[4-[2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 119633913
N-(2-methylcyclohexyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 42951526
N-(3-aminopropyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide;hydrochloride
CID 119408784
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 56569161
N-(1-hydroxypropan-2-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 78856474
N-(4-chlorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39154419
N-[4-(cyclohexylamino)phenyl]thiophene-2-sulfonamide
CID 112980784
3-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid
CID 119221285

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide (CID 119634459) is N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide is NCC1CCCN1C(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is XPMLOPNUVDUTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c18-12-15-3-1-9-20(15)16(21)11-13-5-7-14(8-6-13)19-25(22,23)17-4-2-10-24-17/h2,4-8,10,15,19H,1,3,9,11-12,18H2.
What are the key properties of N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide?
N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 379.51 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 119634459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).