(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride

C16H19ClN4O2S2 — CID 127021177

IUPAC(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
SMILESCl.Cn1cc([C@@H]2CN(S(=O)(=O)c3cccs3)C[C@H]2N)c2ccncc21
InChIInChI=1S/C16H18N4O2S2.ClH/c1-19-8-12(11-4-5-18-7-15(11)19)13-9-20(10-14(13)17)24(21,22)16-3-2-6-23-16;/h2-8,13-14H,9-10,17H2,1H3;1H/t13-,14+;/m0./s1
InChIKeyVDONRXIEFNQNDC-LMRHVHIWSA-N
MW398.94 g/mol
LogP2.17
Rot. Bonds3

About (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride

(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride (PubChem CID 127021177) has the molecular formula C16H19ClN4O2S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
PubChem CID127021177
Molecular FormulaC16H19ClN4O2S2
Molecular Weight398.94 g/mol
Exact Mass398.06
IUPAC Name(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
SMILESCl.Cn1cc([C@@H]2CN(S(=O)(=O)c3cccs3)C[C@H]2N)c2ccncc21
InChIInChI=1S/C16H18N4O2S2.ClH/c1-19-8-12(11-4-5-18-7-15(11)19)13-9-20(10-14(13)17)24(21,22)16-3-2-6-23-16;/h2-8,13-14H,9-10,17H2,1H3;1H/t13-,14+;/m0./s1
InChIKeyVDONRXIEFNQNDC-LMRHVHIWSA-N
XLogP2.17
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-4-phenyl-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 120766691
3-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119984000
1-thiophen-2-ylsulfonylazetidine-3-carboxylic acid
CID 25187118
2,6-dimethyl-4-thiophen-2-ylsulfonylmorpholine
CID 2942574
3-(2-methoxyethyl)-2-[(3R)-1-thiophen-2-ylsulfonylpyrrolidin-3-yl]imidazo[4,5-c]pyridine
CID 95112673
(2R)-2-pyrazin-2-yl-4-thiophen-2-ylsulfonylmorpholine
CID 124961088
2-pyrazin-2-yl-4-thiophen-2-ylsulfonylmorpholine
CID 127246278
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517
2-(1-thiophen-2-ylsulfonylazetidin-3-yl)propanoic acid
CID 116681724
(2R)-2-(1H-imidazol-2-yl)-1-methyl-4-thiophen-2-ylsulfonylpiperazine
CID 129334414
1-(1-methylpyrazol-4-yl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022440
(4-methyl-1-thiophen-2-ylsulfonylpiperidin-3-yl)methanamine
CID 114960944

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride (CID 127021177) is (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride is Cl.Cn1cc([C@@H]2CN(S(=O)(=O)c3cccs3)C[C@H]2N)c2ccncc21.
What is the InChIKey of (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride?
The InChIKey is VDONRXIEFNQNDC-LMRHVHIWSA-N. The full InChI is InChI=1S/C16H18N4O2S2.ClH/c1-19-8-12(11-4-5-18-7-15(11)19)13-9-20(10-14(13)17)24(21,22)16-3-2-6-23-16;/h2-8,13-14H,9-10,17H2,1H3;1H/t13-,14+;/m0./s1.
What are the key properties of (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 127021177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).