N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide

C19H25N3O3S2 — CID 86264027

IUPACN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(C)(O)c1cc2ccccc2s1
InChIInChI=1S/C19H25N3O3S2/c1-12(2)22-14(4)18(13(3)21-22)27(24,25)20-11-19(5,23)17-10-15-8-6-7-9-16(15)26-17/h6-10,12,20,23H,11H2,1-5H3
InChIKeyQXGNIRIKEQGDNI-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.48
Rot. Bonds6

About N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide

N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide (PubChem CID 86264027) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
PubChem CID86264027
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC NameN-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(C)(O)c1cc2ccccc2s1
InChIInChI=1S/C19H25N3O3S2/c1-12(2)22-14(4)18(13(3)21-22)27(24,25)20-11-19(5,23)17-10-15-8-6-7-9-16(15)26-17/h6-10,12,20,23H,11H2,1-5H3
InChIKeyQXGNIRIKEQGDNI-UHFFFAOYSA-N
XLogP3.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 71806218
N-(2-(benzo[b]thiophen-2-yl)-2-hydroxypropyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 86264026
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 91630907
N-[(S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-1-methyl-3,5-dimethyl-4-pyrazolecarboxamide
CID 99980249
(S)-2-(1-benzothiophen-2-yl)-1-[p-(1-pyrazolyl)phenylsulfonylamino]-2-propanol
CID 99980530
(R)-1-(1-benzothiophen-3-yl)-2-(1-isopropyl-3,5-dimethyl-4-pyrazolylsulfonylamino)-1-ethanol
CID 100726359
2-[1-[(2,4-Difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
CID 59632431
5-(1,5-dimethylpyrazol-3-yl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]thiophene-2-sulfonamide
CID 68248620
2-[5-[5-(3-Methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol
CID 68656149
2-[5-[5-(3-Methylsulfonylphenyl)thiophen-2-yl]-1-[2-methyl-4-(trifluoromethyl)-2,5-dihydropyridin-5-yl]pyrazol-3-yl]propan-2-ol
CID 90852911
2-[5-[5-(3-Methylsulfonylphenyl)thiophen-2-yl]-1-propylpyrazol-3-yl]propan-2-ol
CID 68655521
N-(2-cyclopropyl-2-hydroxy-2-(thiophen-2-yl)ethyl)-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 71806222

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide (CID 86264027) is N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide is Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(C)(O)c1cc2ccccc2s1.
What is the InChIKey of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
The InChIKey is QXGNIRIKEQGDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-12(2)22-14(4)18(13(3)21-22)27(24,25)20-11-19(5,23)17-10-15-8-6-7-9-16(15)26-17/h6-10,12,20,23H,11H2,1-5H3.
What are the key properties of N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide?
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide has a molecular weight of 407.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 86264027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).