3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide

C19H30N2O3S — CID 17226990

IUPAC3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H30N2O3S/c1-18(2,3)14-19(4,5)20-17(22)15-9-8-10-16(13-15)25(23,24)21-11-6-7-12-21/h8-10,13H,6-7,11-12,14H2,1-5H3,(H,20,22)
InChIKeyBNKHSKUUUANQDN-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.42
Rot. Bonds5

About 3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide

3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 17226990) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide.

Molecular Properties

Compound Name3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
PubChem CID17226990
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H30N2O3S/c1-18(2,3)14-19(4,5)20-17(22)15-9-8-10-16(13-15)25(23,24)21-11-6-7-12-21/h8-10,13H,6-7,11-12,14H2,1-5H3,(H,20,22)
InChIKeyBNKHSKUUUANQDN-UHFFFAOYSA-N
XLogP3.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
2,2-dimethyl-3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 119250284
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105575
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide
CID 119640716
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9301531
N-(2,6-diethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26880556
N-(2-tert-butylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 7688667
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
N-(2-methylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688908
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The IUPAC name of 3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide (CID 17226990) is 3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide.
What is the SMILES notation for 3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The canonical SMILES for 3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide is CC(C)(C)CC(C)(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The InChIKey is BNKHSKUUUANQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-18(2,3)14-19(4,5)20-17(22)15-9-8-10-16(13-15)25(23,24)21-11-6-7-12-21/h8-10,13H,6-7,11-12,14H2,1-5H3,(H,20,22).
What are the key properties of 3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide has a molecular weight of 366.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide is sourced from PubChem (CID 17226990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).