N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide

C21H22ClN3O2S2 — CID 40780452

IUPACN-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
SMILESCc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NS(=O)(=O)c4cccs4)C3)c2C)cc1Cl
InChIInChI=1S/C21H22ClN3O2S2/c1-13-6-9-18(12-19(13)22)25-15(3)21(14(2)23-25)16-7-8-17(11-16)24-29(26,27)20-5-4-10-28-20/h4-10,12,16-17,24H,11H2,1-3H3/t16-,17-/m1/s1
InChIKeyCQLSDJRTLONRTK-IAGOWNOFSA-N
MW448.01 g/mol
LogP4.90
Rot. Bonds5

About N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide

N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide (PubChem CID 40780452) has the molecular formula C21H22ClN3O2S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
PubChem CID40780452
Molecular FormulaC21H22ClN3O2S2
Molecular Weight448.01 g/mol
Exact Mass447.08
IUPAC NameN-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
SMILESCc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NS(=O)(=O)c4cccs4)C3)c2C)cc1Cl
InChIInChI=1S/C21H22ClN3O2S2/c1-13-6-9-18(12-19(13)22)25-15(3)21(14(2)23-25)16-7-8-17(11-16)24-29(26,27)20-5-4-10-28-20/h4-10,12,16-17,24H,11H2,1-3H3/t16-,17-/m1/s1
InChIKeyCQLSDJRTLONRTK-IAGOWNOFSA-N
XLogP4.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide (CID 40780452) is N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide is Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NS(=O)(=O)c4cccs4)C3)c2C)cc1Cl.
What is the InChIKey of N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
The InChIKey is CQLSDJRTLONRTK-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H22ClN3O2S2/c1-13-6-9-18(12-19(13)22)25-15(3)21(14(2)23-25)16-7-8-17(11-16)24-29(26,27)20-5-4-10-28-20/h4-10,12,16-17,24H,11H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide?
N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide has a molecular weight of 448.01 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 40780452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).