6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid

C29H29ClFN5O5S2 — CID 87957447

IUPAC6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid
SMILESCC(C)S(=O)(=O)c1cc(-c2nc(-c3ccc(Cl)cc3)n(C3CC3)c2-c2ccccc2F)cc2[nH]c(N)nc12.CS(=O)(=O)O
InChIInChI=1S/C28H25ClFN5O2S.CH4O3S/c1-15(2)38(36,37)23-14-17(13-22-25(23)34-28(31)32-22)24-26(20-5-3-4-6-21(20)30)35(19-11-12-19)27(33-24)16-7-9-18(29)10-8-16;1-5(2,3)4/h3-10,13-15,19H,11-12H2,1-2H3,(H3,31,32,34);1H3,(H,2,3,4)
InChIKeyRVFNKCKNSPJUNF-UHFFFAOYSA-N
MW646.17 g/mol
LogP6.16
Rot. Bonds6

About 6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid

6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid (PubChem CID 87957447) has the molecular formula C29H29ClFN5O5S2 and a molecular weight of 646.17 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid
PubChem CID87957447
Molecular FormulaC29H29ClFN5O5S2
Molecular Weight646.17 g/mol
Exact Mass645.13
IUPAC Name6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid
SMILESCC(C)S(=O)(=O)c1cc(-c2nc(-c3ccc(Cl)cc3)n(C3CC3)c2-c2ccccc2F)cc2[nH]c(N)nc12.CS(=O)(=O)O
InChIInChI=1S/C28H25ClFN5O2S.CH4O3S/c1-15(2)38(36,37)23-14-17(13-22-25(23)34-28(31)32-22)24-26(20-5-3-4-6-21(20)30)35(19-11-12-19)27(33-24)16-7-9-18(29)10-8-16;1-5(2,3)4/h3-10,13-15,19H,11-12H2,1-2H3,(H3,31,32,34);1H3,(H,2,3,4)
InChIKeyRVFNKCKNSPJUNF-UHFFFAOYSA-N
XLogP6.16
TPSA161.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.17
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-cyclopropyl-2-ethynyl-5-(2-fluorophenyl)imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
CID 87735507
3-(2-amino-7-propan-2-ylsulfonyl-3H-benzimidazol-5-yl)-3-phenylprop-2-enoic acid
CID 70526148
2-(3-chlorophenyl)-5-[(1S)-1-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 25381986
4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 51142856
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46620814
1-[2-chloro-4-(2-fluorophenyl)phenyl]ethanamine
CID 82783615
1-[2-[2-[2-(4-chlorophenyl)cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 59007977
4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
3-(4-chlorophenyl)-2-(4-methylphenyl)benzo[g]quinoxaline-5,10-dione
CID 138484311
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(2-propan-2-ylsulfonylphenyl)methanone
CID 55778718
7-(2-amino-3H-benzimidazol-5-yl)-5-cyclopropyl-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 126696619
N-[2-[2-[2-(4-chlorophenyl)ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 24758473

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid?
The IUPAC name of 6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid (CID 87957447) is 6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid?
The canonical SMILES for 6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid is CC(C)S(=O)(=O)c1cc(-c2nc(-c3ccc(Cl)cc3)n(C3CC3)c2-c2ccccc2F)cc2[nH]c(N)nc12.CS(=O)(=O)O.
What is the InChIKey of 6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid?
The InChIKey is RVFNKCKNSPJUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O2S.CH4O3S/c1-15(2)38(36,37)23-14-17(13-22-25(23)34-28(31)32-22)24-26(20-5-3-4-6-21(20)30)35(19-11-12-19)27(33-24)16-7-9-18(29)10-8-16;1-5(2,3)4/h3-10,13-15,19H,11-12H2,1-2H3,(H3,31,32,34);1H3,(H,2,3,4).
What are the key properties of 6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid?
6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid has a molecular weight of 646.17 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-1-cyclopropyl-5-(2-fluorophenyl)imidazol-4-yl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine;methanesulfonic acid is sourced from PubChem (CID 87957447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).