2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide

C22H31ClN8O4S — CID 54029523

IUPAC2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nn[nH]n2)C(C)(C)C)cc1
InChIInChI=1S/C22H31ClN8O4S/c1-5-6-7-18-24-20(23)17(14-32)30(18)12-15-8-10-16(11-9-15)36(34,35)31(22(2,3)4)13-19(33)25-21-26-28-29-27-21/h8-11,32H,5-7,12-14H2,1-4H3,(H2,25,26,27,28,29,33)
InChIKeyLEORLGYRKQBEJC-UHFFFAOYSA-N
MW539.06 g/mol
LogP2.36
Rot. Bonds11

About 2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide

2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide (PubChem CID 54029523) has the molecular formula C22H31ClN8O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is 2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide
PubChem CID54029523
Molecular FormulaC22H31ClN8O4S
Molecular Weight539.06 g/mol
Exact Mass538.19
IUPAC Name2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nn[nH]n2)C(C)(C)C)cc1
InChIInChI=1S/C22H31ClN8O4S/c1-5-6-7-18-24-20(23)17(14-32)30(18)12-15-8-10-16(11-9-15)36(34,35)31(22(2,3)4)13-19(33)25-21-26-28-29-27-21/h8-11,32H,5-7,12-14H2,1-4H3,(H2,25,26,27,28,29,33)
InChIKeyLEORLGYRKQBEJC-UHFFFAOYSA-N
XLogP2.36
TPSA158.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-phenyl-N-(2H-tetrazol-5-yl)propanamide
CID 54426384
2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid
CID 54133704
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
[2-butyl-5-chloro-3-[[6-(2H-tetrazol-5-yl)naphthalen-2-yl]methyl]imidazol-4-yl]methanol
CID 15699054
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
sodium;[2-butyl-5-chloro-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]imidazol-4-yl]methanol;dihydrogen phosphate
CID 23700857
N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide
CID 87246387
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde;[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 167599021
[2-butyl-5-chloro-3-[[4-[cyclopentyl(2H-tetrazol-5-yl)methyl]phenyl]methyl]imidazol-4-yl]methanol
CID 19072545
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
CID 10046848
[5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(4,4,4-trideuteriobutyl)imidazol-4-yl]methanol
CID 45039667
5-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]phenyl]-2H-tetrazole
CID 19815438

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide?
The IUPAC name of 2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide (CID 54029523) is 2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide.
What is the SMILES notation for 2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide?
The canonical SMILES for 2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide is CCCCc1nc(Cl)c(CO)n1Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nn[nH]n2)C(C)(C)C)cc1.
What is the InChIKey of 2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide?
The InChIKey is LEORLGYRKQBEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN8O4S/c1-5-6-7-18-24-20(23)17(14-32)30(18)12-15-8-10-16(11-9-15)36(34,35)31(22(2,3)4)13-19(33)25-21-26-28-29-27-21/h8-11,32H,5-7,12-14H2,1-4H3,(H2,25,26,27,28,29,33).
What are the key properties of 2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide?
2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide has a molecular weight of 539.06 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide is sourced from PubChem (CID 54029523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).