(3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine

C18H23ClN4O3S — CID 90405334

IUPAC(3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](C3CCOC3)C2)c1
InChIInChI=1S/C18H23ClN4O3S/c1-22-10-18(20-12-22)27(24,25)23-8-16(13-5-6-26-11-13)17(9-23)21-15-4-2-3-14(19)7-15/h2-4,7,10,12-13,16-17,21H,5-6,8-9,11H2,1H3/t13?,16-,17+/m0/s1
InChIKeyOFYNBHIRILULPL-ZMKYACIDSA-N
MW410.93 g/mol
LogP2.21
Rot. Bonds5

About (3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine

(3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine (PubChem CID 90405334) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is (3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine
PubChem CID90405334
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name(3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](C3CCOC3)C2)c1
InChIInChI=1S/C18H23ClN4O3S/c1-22-10-18(20-12-22)27(24,25)23-8-16(13-5-6-26-11-13)17(9-23)21-15-4-2-3-14(19)7-15/h2-4,7,10,12-13,16-17,21H,5-6,8-9,11H2,1H3/t13?,16-,17+/m0/s1
InChIKeyOFYNBHIRILULPL-ZMKYACIDSA-N
XLogP2.21
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine (CID 90405334) is (3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(Cl)c3)[C@H](C3CCOC3)C2)c1.
What is the InChIKey of (3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine?
The InChIKey is OFYNBHIRILULPL-ZMKYACIDSA-N. The full InChI is InChI=1S/C18H23ClN4O3S/c1-22-10-18(20-12-22)27(24,25)23-8-16(13-5-6-26-11-13)17(9-23)21-15-4-2-3-14(19)7-15/h2-4,7,10,12-13,16-17,21H,5-6,8-9,11H2,1H3/t13?,16-,17+/m0/s1.
What are the key properties of (3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine?
(3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine has a molecular weight of 410.93 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine is sourced from PubChem (CID 90405334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).