N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C12H20N4O3S2 — CID 119503707

IUPACN-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCNCCNC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C12H20N4O3S2/c1-13-2-3-14-12(17)11-8-10(9-15-11)21(18,19)16-4-6-20-7-5-16/h8-9,13,15H,2-7H2,1H3,(H,14,17)
InChIKeyMZXJWTQBAFXGJS-UHFFFAOYSA-N
MW332.45 g/mol
LogP-0.30
Rot. Bonds6

About N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 119503707) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID119503707
Molecular FormulaC12H20N4O3S2
Molecular Weight332.45 g/mol
Exact Mass332.10
IUPAC NameN-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCNCCNC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C12H20N4O3S2/c1-13-2-3-14-12(17)11-8-10(9-15-11)21(18,19)16-4-6-20-7-5-16/h8-9,13,15H,2-7H2,1H3,(H,14,17)
InChIKeyMZXJWTQBAFXGJS-UHFFFAOYSA-N
XLogP-0.30
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119629959
N-(pyridin-4-ylmethyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126293
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120945062
N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120508302
N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591054
N-(2-hydroxyethyl)-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 43392938
N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591125
2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119223662
N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106265
N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119588288
4-morpholin-4-ylsulfonyl-N-propyl-1H-pyrrole-2-carboxamide
CID 18104892
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126322

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 119503707) is N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is CNCCNC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.
What is the InChIKey of N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is MZXJWTQBAFXGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-13-2-3-14-12(17)11-8-10(9-15-11)21(18,19)16-4-6-20-7-5-16/h8-9,13,15H,2-7H2,1H3,(H,14,17).
What are the key properties of N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 332.45 g/mol, XLogP of -0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 119503707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).