2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide

C23H30N4O4S — CID 175217579

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide
SMILESCCCCCc1[nH]ncc1Nc1ccc(S(N)(=O)=O)c(Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C23H30N4O4S/c1-4-5-6-7-19-20(15-25-27-19)26-18-9-11-23(32(24,28)29)17(14-18)12-16-8-10-21(30-2)22(13-16)31-3/h8-11,13-15,26H,4-7,12H2,1-3H3,(H,25,27)(H2,24,28,29)
InChIKeyCMJRFBFVLBRXHY-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.14
Rot. Bonds11

About 2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide

2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide (PubChem CID 175217579) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide
PubChem CID175217579
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide
SMILESCCCCCc1[nH]ncc1Nc1ccc(S(N)(=O)=O)c(Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C23H30N4O4S/c1-4-5-6-7-19-20(15-25-27-19)26-18-9-11-23(32(24,28)29)17(14-18)12-16-8-10-21(30-2)22(13-16)31-3/h8-11,13-15,26H,4-7,12H2,1-3H3,(H,25,27)(H2,24,28,29)
InChIKeyCMJRFBFVLBRXHY-UHFFFAOYSA-N
XLogP4.14
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 175211045
N-(4-butylphenyl)-5-ethyl-1H-pyrazol-4-amine
CID 153390054
2-methoxy-5-(pentylamino)benzenesulfonamide
CID 143880253
5-[(butylsulfonylamino)methyl]-2-methoxybenzenesulfonamide
CID 43246908
N-[(3,4-dimethoxyphenyl)methyl]butane-1-sulfonamide
CID 8891740
3-amino-2-dodecyl-4-methoxybenzenesulfonamide
CID 174507939
5-methyl-N-(4-pentylphenyl)-1H-pyrazole-4-sulfonamide
CID 61249293
5-chloro-4-[3-(3,4-dimethoxyphenyl)propylamino]-1H-pyridazin-6-one
CID 48557349
N-chloro-5-pentyl-1H-pyrazol-4-amine
CID 88845700
5-chloro-4-(4-pentylanilino)-1H-pyridazin-6-one
CID 8850852
2-methoxy-4-(methylaminomethyl)benzenesulfonamide
CID 102704500
5-butyl-4-ethyl-1H-pyrazole
CID 147341447

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide (CID 175217579) is 2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide is CCCCCc1[nH]ncc1Nc1ccc(S(N)(=O)=O)c(Cc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide?
The InChIKey is CMJRFBFVLBRXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-4-5-6-7-19-20(15-25-27-19)26-18-9-11-23(32(24,28)29)17(14-18)12-16-8-10-21(30-2)22(13-16)31-3/h8-11,13-15,26H,4-7,12H2,1-3H3,(H,25,27)(H2,24,28,29).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide?
2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide has a molecular weight of 458.58 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-4-[(5-pentyl-1H-pyrazol-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 175217579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).