N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide

C16H18N2O2S — CID 71979410

IUPACN-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide
SMILESCSCC(C)NC(=O)c1ccc(C(=O)c2cc[nH]c2)cc1
InChIInChI=1S/C16H18N2O2S/c1-11(10-21-2)18-16(20)13-5-3-12(4-6-13)15(19)14-7-8-17-9-14/h3-9,11,17H,10H2,1-2H3,(H,18,20)
InChIKeyGFFHZVPPCUQOHR-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.73
Rot. Bonds6

About N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide

N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide (PubChem CID 71979410) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide.

Molecular Properties

Compound NameN-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide
PubChem CID71979410
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide
SMILESCSCC(C)NC(=O)c1ccc(C(=O)c2cc[nH]c2)cc1
InChIInChI=1S/C16H18N2O2S/c1-11(10-21-2)18-16(20)13-5-3-12(4-6-13)15(19)14-7-8-17-9-14/h3-9,11,17H,10H2,1-2H3,(H,18,20)
InChIKeyGFFHZVPPCUQOHR-UHFFFAOYSA-N
XLogP2.73
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1H-pyrrole-3-carbonylamino)propanoic acid
CID 83617800
3,5-dihydroxy-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 104939035
4-bromo-3-hydroxy-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 103873373
4-bromo-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 115636139
5-carbamothioyl-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
CID 113472815
N-propan-2-yl-4-(1H-pyrrole-3-carbonyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 71852525
N-(1-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide
CID 141279449
N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide
CID 81043332
[4-[(3S)-3-(methylsulfanylmethyl)pyrrolidine-1-carbonyl]phenyl]-(1H-pyrrol-3-yl)methanone
CID 96527837
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
CID 113472987
1-N,4-N-bis[(2R)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 25476067
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide?
The IUPAC name of N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide (CID 71979410) is N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide.
What is the SMILES notation for N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide?
The canonical SMILES for N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide is CSCC(C)NC(=O)c1ccc(C(=O)c2cc[nH]c2)cc1.
What is the InChIKey of N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide?
The InChIKey is GFFHZVPPCUQOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11(10-21-2)18-16(20)13-5-3-12(4-6-13)15(19)14-7-8-17-9-14/h3-9,11,17H,10H2,1-2H3,(H,18,20).
What are the key properties of N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide?
N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide has a molecular weight of 302.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylpropan-2-yl)-4-(1H-pyrrole-3-carbonyl)benzamide is sourced from PubChem (CID 71979410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).