N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide

C23H29N3O3S2 — CID 10182998

IUPACN-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide
SMILESCCCCS(=O)(=O)NC(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C23H29N3O3S2/c1-4-5-12-31(28,29)25-23(27)22-21(14-20(30-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
InChIKeyJRELQXXPAXDOSZ-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.72
Rot. Bonds10

About N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide

N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide (PubChem CID 10182998) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide
PubChem CID10182998
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC NameN-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide
SMILESCCCCS(=O)(=O)NC(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C23H29N3O3S2/c1-4-5-12-31(28,29)25-23(27)22-21(14-20(30-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)
InChIKeyJRELQXXPAXDOSZ-UHFFFAOYSA-N
XLogP4.72
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide?
The IUPAC name of N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide (CID 10182998) is N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide?
The canonical SMILES for N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide is CCCCS(=O)(=O)NC(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide?
The InChIKey is JRELQXXPAXDOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-4-5-12-31(28,29)25-23(27)22-21(14-20(30-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27).
What are the key properties of N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide?
N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 459.64 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 10182998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).