(4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole

C19H28N4O2S — CID 97129931

IUPAC(4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole
SMILESCN(C)S(=O)(=O)N[C@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H28N4O2S/c1-19(2,3)14-9-11-15(12-10-14)23-18-8-6-7-17(16(18)13-20-23)21-26(24,25)22(4)5/h9-13,17,21H,6-8H2,1-5H3/t17-/m0/s1
InChIKeyIQPQNTKNIQWQNU-KRWDZBQOSA-N
MW376.53 g/mol
LogP2.94
Rot. Bonds4

About (4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole

(4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole (PubChem CID 97129931) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is (4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name(4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole
PubChem CID97129931
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name(4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole
SMILESCN(C)S(=O)(=O)N[C@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H28N4O2S/c1-19(2,3)14-9-11-15(12-10-14)23-18-8-6-7-17(16(18)13-20-23)21-26(24,25)22(4)5/h9-13,17,21H,6-8H2,1-5H3/t17-/m0/s1
InChIKeyIQPQNTKNIQWQNU-KRWDZBQOSA-N
XLogP2.94
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole?
The IUPAC name of (4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole (CID 97129931) is (4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for (4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for (4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole is CN(C)S(=O)(=O)N[C@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole?
The InChIKey is IQPQNTKNIQWQNU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-19(2,3)14-9-11-15(12-10-14)23-18-8-6-7-17(16(18)13-20-23)21-26(24,25)22(4)5/h9-13,17,21H,6-8H2,1-5H3/t17-/m0/s1.
What are the key properties of (4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole?
(4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole has a molecular weight of 376.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-tert-butylphenyl)-4-(dimethylsulfamoylamino)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 97129931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).