N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide

C21H21F2N3O4S — CID 42308688

IUPACN-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C21H21F2N3O4S/c1-29-20-9-7-14(11-21(20)30-2)31(27,28)25-17-4-3-5-18-15(17)12-24-26(18)19-8-6-13(22)10-16(19)23/h6-12,17,25H,3-5H2,1-2H3/t17-/m0/s1
InChIKeyZVVDALWAIYGVST-KRWDZBQOSA-N
MW449.48 g/mol
LogP3.52
Rot. Bonds6

About N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide

N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 42308688) has the molecular formula C21H21F2N3O4S and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide
PubChem CID42308688
Molecular FormulaC21H21F2N3O4S
Molecular Weight449.48 g/mol
Exact Mass449.12
IUPAC NameN-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)cc1OC
InChIInChI=1S/C21H21F2N3O4S/c1-29-20-9-7-14(11-21(20)30-2)31(27,28)25-17-4-3-5-18-15(17)12-24-26(18)19-8-6-13(22)10-16(19)23/h6-12,17,25H,3-5H2,1-2H3/t17-/m0/s1
InChIKeyZVVDALWAIYGVST-KRWDZBQOSA-N
XLogP3.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 42094250
3,4-dimethyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzenesulfonamide
CID 56731325
3-(3,4-dimethoxyphenyl)-N-[(4S)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
CID 26326251
2,5-dimethoxy-N-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzenesulfonamide
CID 94113755
4-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methylpyrimidine-2,4-diamine
CID 70751501
4-N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-methylpyrimidine-2,4-diamine
CID 97134827
N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]thiophene-3-carboxamide
CID 42383497
ethyl 2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611372
2-chloro-N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-fluorobenzamide
CID 26323589
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 45202984
2-(1,3-benzodioxol-5-yl)-N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 25279806
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-pyridin-4-ylpropanamide
CID 24817490

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide (CID 42308688) is N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)cc1OC.
What is the InChIKey of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is ZVVDALWAIYGVST-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F2N3O4S/c1-29-20-9-7-14(11-21(20)30-2)31(27,28)25-17-4-3-5-18-15(17)12-24-26(18)19-8-6-13(22)10-16(19)23/h6-12,17,25H,3-5H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide?
N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 449.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 42308688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).