N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C17H29N3O3S2 — CID 60591054

IUPACN-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C17H29N3O3S2/c1-3-5-6-14(4-2)12-19-17(21)16-11-15(13-18-16)25(22,23)20-7-9-24-10-8-20/h11,13-14,18H,3-10,12H2,1-2H3,(H,19,21)
InChIKeyWWBMNXBNZSUCPS-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.70
Rot. Bonds9

About N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 60591054) has the molecular formula C17H29N3O3S2 and a molecular weight of 387.57 g/mol. Its IUPAC name is N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID60591054
Molecular FormulaC17H29N3O3S2
Molecular Weight387.57 g/mol
Exact Mass387.17
IUPAC NameN-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C17H29N3O3S2/c1-3-5-6-14(4-2)12-19-17(21)16-11-15(13-18-16)25(22,23)20-7-9-24-10-8-20/h11,13-14,18H,3-10,12H2,1-2H3,(H,19,21)
InChIKeyWWBMNXBNZSUCPS-UHFFFAOYSA-N
XLogP2.70
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119503707
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-[(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-(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
N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591125
2-chloro-N-(2-ethylhexyl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 133166801
N-naphthalen-1-yl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591178
N-(1-amino-2-cyclopropylpropan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119575430

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 60591054) is N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is CCCCC(CC)CNC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.
What is the InChIKey of N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is WWBMNXBNZSUCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S2/c1-3-5-6-14(4-2)12-19-17(21)16-11-15(13-18-16)25(22,23)20-7-9-24-10-8-20/h11,13-14,18H,3-10,12H2,1-2H3,(H,19,21).
What are the key properties of N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 387.57 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60591054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).