(4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine

C21H21F2N3O2S — CID 94410192

IUPAC(4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESO=S(=O)(c1ccc(N[C@H]2CCCc3c2cnn3Cc2ccccc2)cc1)C(F)F
InChIInChI=1S/C21H21F2N3O2S/c22-21(23)29(27,28)17-11-9-16(10-12-17)25-19-7-4-8-20-18(19)13-24-26(20)14-15-5-2-1-3-6-15/h1-3,5-6,9-13,19,21,25H,4,7-8,14H2/t19-/m0/s1
InChIKeyNYRMNKFQKKDCFP-IBGZPJMESA-N
MW417.48 g/mol
LogP4.42
Rot. Bonds6

About (4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine

(4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 94410192) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is (4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name(4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID94410192
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name(4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESO=S(=O)(c1ccc(N[C@H]2CCCc3c2cnn3Cc2ccccc2)cc1)C(F)F
InChIInChI=1S/C21H21F2N3O2S/c22-21(23)29(27,28)17-11-9-16(10-12-17)25-19-7-4-8-20-18(19)13-24-26(20)14-15-5-2-1-3-6-15/h1-3,5-6,9-13,19,21,25H,4,7-8,14H2/t19-/m0/s1
InChIKeyNYRMNKFQKKDCFP-IBGZPJMESA-N
XLogP4.42
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of (4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine (CID 94410192) is (4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for (4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for (4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine is O=S(=O)(c1ccc(N[C@H]2CCCc3c2cnn3Cc2ccccc2)cc1)C(F)F.
What is the InChIKey of (4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is NYRMNKFQKKDCFP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c22-21(23)29(27,28)17-11-9-16(10-12-17)25-19-7-4-8-20-18(19)13-24-26(20)14-15-5-2-1-3-6-15/h1-3,5-6,9-13,19,21,25H,4,7-8,14H2/t19-/m0/s1.
What are the key properties of (4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine?
(4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 417.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 94410192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).