4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

C17H22N4O3S — CID 120766300

IUPAC4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1C(N)=O
InChIInChI=1S/C17H22N4O3S/c1-20-10-14(7-16(20)17(19)22)25(23,24)21-9-13(8-18)15(11-21)12-5-3-2-4-6-12/h2-7,10,13,15H,8-9,11,18H2,1H3,(H2,19,22)/t13-,15+/m1/s1
InChIKeyWZNRPVDLDVVMNF-HIFRSBDPSA-N
MW362.46 g/mol
LogP0.49
Rot. Bonds5

About 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (PubChem CID 120766300) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
PubChem CID120766300
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1C(N)=O
InChIInChI=1S/C17H22N4O3S/c1-20-10-14(7-16(20)17(19)22)25(23,24)21-9-13(8-18)15(11-21)12-5-3-2-4-6-12/h2-7,10,13,15H,8-9,11,18H2,1H3,(H2,19,22)/t13-,15+/m1/s1
InChIKeyWZNRPVDLDVVMNF-HIFRSBDPSA-N
XLogP0.49
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120766000
4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 114960857
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 120766196
4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide;hydrochloride
CID 120766723
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
1-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone;hydrochloride
CID 120765905
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120765702
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120766195
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (CID 120766300) is 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1C(N)=O.
What is the InChIKey of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The InChIKey is WZNRPVDLDVVMNF-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-20-10-14(7-16(20)17(19)22)25(23,24)21-9-13(8-18)15(11-21)12-5-3-2-4-6-12/h2-7,10,13,15H,8-9,11,18H2,1H3,(H2,19,22)/t13-,15+/m1/s1.
What are the key properties of 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 120766300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).