N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride

C13H23ClN4O3S2 — CID 119629959

IUPACN-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCC(C)(N)CNC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.Cl
InChIInChI=1S/C13H22N4O3S2.ClH/c1-13(2,14)9-16-12(18)11-7-10(8-15-11)22(19,20)17-3-5-21-6-4-17;/h7-8,15H,3-6,9,14H2,1-2H3,(H,16,18);1H
InChIKeySHZSCPVTZHEQGC-UHFFFAOYSA-N
MW382.94 g/mol
LogP0.64
Rot. Bonds5

About N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride

N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 119629959) has the molecular formula C13H23ClN4O3S2 and a molecular weight of 382.94 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID119629959
Molecular FormulaC13H23ClN4O3S2
Molecular Weight382.94 g/mol
Exact Mass382.09
IUPAC NameN-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCC(C)(N)CNC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.Cl
InChIInChI=1S/C13H22N4O3S2.ClH/c1-13(2,14)9-16-12(18)11-7-10(8-15-11)22(19,20)17-3-5-21-6-4-17;/h7-8,15H,3-6,9,14H2,1-2H3,(H,16,18);1H
InChIKeySHZSCPVTZHEQGC-UHFFFAOYSA-N
XLogP0.64
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119503707
N-[3-(aminomethyl)pentan-3-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119571549
N-(1-amino-2-cyclopropylpropan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119575429
N-(1-amino-2-cyclopropylpropan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119575430
N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120508302
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120945062
N-(pyridin-4-ylmethyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126293
N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119588288
N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119612014
N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591054
2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119223662
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-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride (CID 119629959) is N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride is CC(C)(N)CNC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.Cl.
What is the InChIKey of N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is SHZSCPVTZHEQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S2.ClH/c1-13(2,14)9-16-12(18)11-7-10(8-15-11)22(19,20)17-3-5-21-6-4-17;/h7-8,15H,3-6,9,14H2,1-2H3,(H,16,18);1H.
What are the key properties of N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 382.94 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119629959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).