1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide

C27H32Cl2N6O3S2 — CID 89466614

IUPAC1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCCCC#Cc1ccc(-c2c(CNS(=O)(=O)N(C)C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C27H32Cl2N6O3S2/c1-4-5-7-10-20-12-14-24(39-20)26-21(18-30-40(37,38)33(2)3)25(27(36)32-34-15-8-6-9-16-34)31-35(26)23-13-11-19(28)17-22(23)29/h11-14,17,30H,4-6,8-9,15-16,18H2,1-3H3,(H,32,36)
InChIKeyPHNFQBNLEGPMEG-UHFFFAOYSA-N
MW623.63 g/mol
LogP5.09
Rot. Bonds9

About 1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 89466614) has the molecular formula C27H32Cl2N6O3S2 and a molecular weight of 623.63 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID89466614
Molecular FormulaC27H32Cl2N6O3S2
Molecular Weight623.63 g/mol
Exact Mass622.14
IUPAC Name1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCCCC#Cc1ccc(-c2c(CNS(=O)(=O)N(C)C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C27H32Cl2N6O3S2/c1-4-5-7-10-20-12-14-24(39-20)26-21(18-30-40(37,38)33(2)3)25(27(36)32-34-15-8-6-9-16-34)31-35(26)23-13-11-19(28)17-22(23)29/h11-14,17,30H,4-6,8-9,15-16,18H2,1-3H3,(H,32,36)
InChIKeyPHNFQBNLEGPMEG-UHFFFAOYSA-N
XLogP5.09
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide (CID 89466614) is 1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide is CCCC#Cc1ccc(-c2c(CNS(=O)(=O)N(C)C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is PHNFQBNLEGPMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N6O3S2/c1-4-5-7-10-20-12-14-24(39-20)26-21(18-30-40(37,38)33(2)3)25(27(36)32-34-15-8-6-9-16-34)31-35(26)23-13-11-19(28)17-22(23)29/h11-14,17,30H,4-6,8-9,15-16,18H2,1-3H3,(H,32,36).
What are the key properties of 1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 623.63 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-[(dimethylsulfamoylamino)methyl]-5-(5-pent-1-ynylthiophen-2-yl)-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 89466614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).