2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid

C13H19N3O5S2 — CID 119223662

IUPAC2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1)C(=O)O
InChIInChI=1S/C13H19N3O5S2/c1-2-10(13(18)19)15-12(17)11-7-9(8-14-11)23(20,21)16-3-5-22-6-4-16/h7-8,10,14H,2-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyONUCTOQCHSHLDB-UHFFFAOYSA-N
MW361.45 g/mol
LogP0.35
Rot. Bonds6

About 2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid

2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 119223662) has the molecular formula C13H19N3O5S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
PubChem CID119223662
Molecular FormulaC13H19N3O5S2
Molecular Weight361.45 g/mol
Exact Mass361.08
IUPAC Name2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1)C(=O)O
InChIInChI=1S/C13H19N3O5S2/c1-2-10(13(18)19)15-12(17)11-7-9(8-14-11)23(20,21)16-3-5-22-6-4-16/h7-8,10,14H,2-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyONUCTOQCHSHLDB-UHFFFAOYSA-N
XLogP0.35
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120508302
N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591230
N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119503707
N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119588288
N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119629959
N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591054
N-[3-(aminomethyl)pentan-3-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119571549
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126322
N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591125
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120945062
N-naphthalen-1-yl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591178
N-(pyridin-4-ylmethyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126293

Frequently Asked Questions

What is the IUPAC name of 2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid (CID 119223662) is 2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid is CCC(NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1)C(=O)O.
What is the InChIKey of 2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is ONUCTOQCHSHLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S2/c1-2-10(13(18)19)15-12(17)11-7-9(8-14-11)23(20,21)16-3-5-22-6-4-16/h7-8,10,14H,2-6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid?
2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 361.45 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119223662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).