(3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C17H21ClN4O2S — CID 90404681

IUPAC(3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](C3CC3)C2)c1
InChIInChI=1S/C17H21ClN4O2S/c1-21-10-17(19-11-21)25(23,24)22-8-15(12-5-6-12)16(9-22)20-14-4-2-3-13(18)7-14/h2-4,7,10-12,15-16,20H,5-6,8-9H2,1H3/t15-,16+/m0/s1
InChIKeyXGOACJAGDLFFRN-JKSUJKDBSA-N
MW380.90 g/mol
LogP2.58
Rot. Bonds5

About (3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90404681) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is (3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90404681
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name(3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](C3CC3)C2)c1
InChIInChI=1S/C17H21ClN4O2S/c1-21-10-17(19-11-21)25(23,24)22-8-15(12-5-6-12)16(9-22)20-14-4-2-3-13(18)7-14/h2-4,7,10-12,15-16,20H,5-6,8-9H2,1H3/t15-,16+/m0/s1
InChIKeyXGOACJAGDLFFRN-JKSUJKDBSA-N
XLogP2.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine
CID 90405334
(3S,4R)-4-(2-chlorophenyl)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406649
(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-3-amine
CID 90405846
N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404157
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(2-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406408
(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-2-yl)pyrrolidin-3-amine
CID 90405553
4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide
CID 46213935
(3R,4S)-N-[4-fluoro-3-(trifluoromethoxy)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine
CID 90406351
(3S,4R)-4-(2-fluorophenyl)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405476
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine
CID 90404828
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 90404613

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90404681) is (3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](C3CC3)C2)c1.
What is the InChIKey of (3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is XGOACJAGDLFFRN-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-21-10-17(19-11-21)25(23,24)22-8-15(12-5-6-12)16(9-22)20-14-4-2-3-13(18)7-14/h2-4,7,10-12,15-16,20H,5-6,8-9H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 380.90 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-chlorophenyl)-4-cyclopropyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90404681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).