4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride

C15H24ClN3O3S — CID 154899195

IUPAC4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride
SMILESCCC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC)cc2)C[C@@H]1N.Cl
InChIInChI=1S/C15H23N3O3S.ClH/c1-3-4-12-9-18(10-14(12)16)22(20,21)13-7-5-11(6-8-13)15(19)17-2;/h5-8,12,14H,3-4,9-10,16H2,1-2H3,(H,17,19);1H/t12-,14-;/m0./s1
InChIKeyPAKRPBYMNFAMOH-KYSPHBLOSA-N
MW361.90 g/mol
LogP1.22
Rot. Bonds5

About 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride

4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride (PubChem CID 154899195) has the molecular formula C15H24ClN3O3S and a molecular weight of 361.90 g/mol. Its IUPAC name is 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride
PubChem CID154899195
Molecular FormulaC15H24ClN3O3S
Molecular Weight361.90 g/mol
Exact Mass361.12
IUPAC Name4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride
SMILESCCC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC)cc2)C[C@@H]1N.Cl
InChIInChI=1S/C15H23N3O3S.ClH/c1-3-4-12-9-18(10-14(12)16)22(20,21)13-7-5-11(6-8-13)15(19)17-2;/h5-8,12,14H,3-4,9-10,16H2,1-2H3,(H,17,19);1H/t12-,14-;/m0./s1
InChIKeyPAKRPBYMNFAMOH-KYSPHBLOSA-N
XLogP1.22
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-N-methylbenzamide
CID 60958439
ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 27299704
4-[2-(hydroxymethyl)morpholin-4-yl]sulfonyl-N-methylbenzamide
CID 81209377
N-(2-aminoethyl)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971164
4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 129399708
4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]sulfonyl-N-methylbenzamide
CID 43066002
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 115312365
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-pentan-3-ylbenzamide
CID 2623059
(3R,4S)-4-propyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 72874326
N-butyl-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9414256
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride (CID 154899195) is 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride is CCC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC)cc2)C[C@@H]1N.Cl.
What is the InChIKey of 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride?
The InChIKey is PAKRPBYMNFAMOH-KYSPHBLOSA-N. The full InChI is InChI=1S/C15H23N3O3S.ClH/c1-3-4-12-9-18(10-14(12)16)22(20,21)13-7-5-11(6-8-13)15(19)17-2;/h5-8,12,14H,3-4,9-10,16H2,1-2H3,(H,17,19);1H/t12-,14-;/m0./s1.
What are the key properties of 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride?
4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride has a molecular weight of 361.90 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 154899195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).