N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride

C29H34ClF3N6O7S2 — CID 18931244

IUPACN-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride
SMILESCOc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1sccc1-c1cc(C(F)(F)F)n(C)n1.Cl
InChIInChI=1S/C29H33F3N6O7S2.ClH/c1-37-24(29(30,31)32)15-19(35-37)17-7-13-46-25(17)47(42,43)36-20-14-18(22(44-2)16-23(20)45-3)21(39)6-4-5-10-38-11-8-28(9-12-38)26(40)33-27(41)34-28;/h7,13-16,36H,4-6,8-12H2,1-3H3,(H2,33,34,40,41);1H
InChIKeyKKQJOCFNCFUWNT-UHFFFAOYSA-N
MW735.21 g/mol
LogP4.43
Rot. Bonds12

About N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride

N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 18931244) has the molecular formula C29H34ClF3N6O7S2 and a molecular weight of 735.21 g/mol. Its IUPAC name is N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride
PubChem CID18931244
Molecular FormulaC29H34ClF3N6O7S2
Molecular Weight735.21 g/mol
Exact Mass734.16
IUPAC NameN-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride
SMILESCOc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1sccc1-c1cc(C(F)(F)F)n(C)n1.Cl
InChIInChI=1S/C29H33F3N6O7S2.ClH/c1-37-24(29(30,31)32)15-19(35-37)17-7-13-46-25(17)47(42,43)36-20-14-18(22(44-2)16-23(20)45-3)21(39)6-4-5-10-38-11-8-28(9-12-38)26(40)33-27(41)34-28;/h7,13-16,36H,4-6,8-12H2,1-3H3,(H2,33,34,40,41);1H
InChIKeyKKQJOCFNCFUWNT-UHFFFAOYSA-N
XLogP4.43
TPSA160.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.21
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride (CID 18931244) is N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride is COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1sccc1-c1cc(C(F)(F)F)n(C)n1.Cl.
What is the InChIKey of N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is KKQJOCFNCFUWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O7S2.ClH/c1-37-24(29(30,31)32)15-19(35-37)17-7-13-46-25(17)47(42,43)36-20-14-18(22(44-2)16-23(20)45-3)21(39)6-4-5-10-38-11-8-28(9-12-38)26(40)33-27(41)34-28;/h7,13-16,36H,4-6,8-12H2,1-3H3,(H2,33,34,40,41);1H.
What are the key properties of N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride?
N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 735.21 g/mol, XLogP of 4.43, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 18931244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).