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

C15H27ClN4O3S2 — CID 119588288

IUPACN-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.Cl
InChIInChI=1S/C15H26N4O3S2.ClH/c1-11(2)7-12(9-16)18-15(20)14-8-13(10-17-14)24(21,22)19-3-5-23-6-4-19;/h8,10-12,17H,3-7,9,16H2,1-2H3,(H,18,20);1H
InChIKeyKVMSFFMMBGJFRI-UHFFFAOYSA-N
MW410.99 g/mol
LogP1.28
Rot. Bonds7

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

N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 119588288) has the molecular formula C15H27ClN4O3S2 and a molecular weight of 410.99 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID119588288
Molecular FormulaC15H27ClN4O3S2
Molecular Weight410.99 g/mol
Exact Mass410.12
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.Cl
InChIInChI=1S/C15H26N4O3S2.ClH/c1-11(2)7-12(9-16)18-15(20)14-8-13(10-17-14)24(21,22)19-3-5-23-6-4-19;/h8,10-12,17H,3-7,9,16H2,1-2H3,(H,18,20);1H
InChIKeyKVMSFFMMBGJFRI-UHFFFAOYSA-N
XLogP1.28
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.99
LogP ≤ 51.28
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-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119629959
2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119223662
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-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591230
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-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119612014
N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591125
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126322
N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591054

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride (CID 119588288) is N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride is CC(C)CC(CN)NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is KVMSFFMMBGJFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S2.ClH/c1-11(2)7-12(9-16)18-15(20)14-8-13(10-17-14)24(21,22)19-3-5-23-6-4-19;/h8,10-12,17H,3-7,9,16H2,1-2H3,(H,18,20);1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 410.99 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119588288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).