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

C22H29N3O4S3 — CID 10300357

IUPACN-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
SMILESCCCCS(=O)(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H29N3O4S3/c1-4-5-12-31(26,27)24-32(28,29)22-21(14-20(30-22)13-17(2)3)19-8-6-18(7-9-19)15-25-11-10-23-16-25/h6-11,14,16-17,24H,4-5,12-13,15H2,1-3H3
InChIKeyNCVDBSQABWZGGA-UHFFFAOYSA-N
MW495.69 g/mol
LogP4.27
Rot. Bonds11

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

N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide (PubChem CID 10300357) has the molecular formula C22H29N3O4S3 and a molecular weight of 495.69 g/mol. Its IUPAC name is N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
PubChem CID10300357
Molecular FormulaC22H29N3O4S3
Molecular Weight495.69 g/mol
Exact Mass495.13
IUPAC NameN-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
SMILESCCCCS(=O)(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C22H29N3O4S3/c1-4-5-12-31(26,27)24-32(28,29)22-21(14-20(30-22)13-17(2)3)19-8-6-18(7-9-19)15-25-11-10-23-16-25/h6-11,14,16-17,24H,4-5,12-13,15H2,1-3H3
InChIKeyNCVDBSQABWZGGA-UHFFFAOYSA-N
XLogP4.27
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-sulfonamide?
The IUPAC name of N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide (CID 10300357) is N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide?
The canonical SMILES for N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide is CCCCS(=O)(=O)NS(=O)(=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-sulfonamide?
The InChIKey is NCVDBSQABWZGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S3/c1-4-5-12-31(26,27)24-32(28,29)22-21(14-20(30-22)13-17(2)3)19-8-6-18(7-9-19)15-25-11-10-23-16-25/h6-11,14,16-17,24H,4-5,12-13,15H2,1-3H3.
What are the key properties of N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide?
N-butylsulfonyl-3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide has a molecular weight of 495.69 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-sulfonamide is sourced from PubChem (CID 10300357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).