(3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine

C15H17F2N3O2S2 — CID 158315180

IUPAC(3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine
SMILESCN(c1cc(F)c(S(=O)(=O)Cc2cscn2)c(F)c1)[C@H]1CCNC1
InChIInChI=1S/C15H17F2N3O2S2/c1-20(11-2-3-18-6-11)12-4-13(16)15(14(17)5-12)24(21,22)8-10-7-23-9-19-10/h4-5,7,9,11,18H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyGOEHIWBBPVUUSK-NSHDSACASA-N
MW373.45 g/mol
LogP2.19
Rot. Bonds5

About (3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine

(3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine (PubChem CID 158315180) has the molecular formula C15H17F2N3O2S2 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine
PubChem CID158315180
Molecular FormulaC15H17F2N3O2S2
Molecular Weight373.45 g/mol
Exact Mass373.07
IUPAC Name(3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine
SMILESCN(c1cc(F)c(S(=O)(=O)Cc2cscn2)c(F)c1)[C@H]1CCNC1
InChIInChI=1S/C15H17F2N3O2S2/c1-20(11-2-3-18-6-11)12-4-13(16)15(14(17)5-12)24(21,22)8-10-7-23-9-19-10/h4-5,7,9,11,18H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyGOEHIWBBPVUUSK-NSHDSACASA-N
XLogP2.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine (CID 158315180) is (3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine is CN(c1cc(F)c(S(=O)(=O)Cc2cscn2)c(F)c1)[C@H]1CCNC1.
What is the InChIKey of (3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine?
The InChIKey is GOEHIWBBPVUUSK-NSHDSACASA-N. The full InChI is InChI=1S/C15H17F2N3O2S2/c1-20(11-2-3-18-6-11)12-4-13(16)15(14(17)5-12)24(21,22)8-10-7-23-9-19-10/h4-5,7,9,11,18H,2-3,6,8H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine?
(3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine has a molecular weight of 373.45 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3,5-difluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)phenyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 158315180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).