(3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal

C27H23ClF2N2O4S — CID 149336588

IUPAC(3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal
SMILESO=CC[C@@H](c1ccc(S(=O)(=O)CC2CC2)cc1)c1nc2cc(-c3ccccc3OC(F)F)c(Cl)cc2[nH]1
InChIInChI=1S/C27H23ClF2N2O4S/c28-22-14-24-23(13-21(22)20-3-1-2-4-25(20)36-27(29)30)31-26(32-24)19(11-12-33)17-7-9-18(10-8-17)37(34,35)15-16-5-6-16/h1-4,7-10,12-14,16,19,27H,5-6,11,15H2,(H,31,32)/t19-/m0/s1
InChIKeyYDIZGQFYDDADHN-IBGZPJMESA-N
MW545.01 g/mol
LogP6.39
Rot. Bonds10

About (3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal

(3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal (PubChem CID 149336588) has the molecular formula C27H23ClF2N2O4S and a molecular weight of 545.01 g/mol. Its IUPAC name is (3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal.

Molecular Properties

Compound Name(3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal
PubChem CID149336588
Molecular FormulaC27H23ClF2N2O4S
Molecular Weight545.01 g/mol
Exact Mass544.10
IUPAC Name(3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal
SMILESO=CC[C@@H](c1ccc(S(=O)(=O)CC2CC2)cc1)c1nc2cc(-c3ccccc3OC(F)F)c(Cl)cc2[nH]1
InChIInChI=1S/C27H23ClF2N2O4S/c28-22-14-24-23(13-21(22)20-3-1-2-4-25(20)36-27(29)30)31-26(32-24)19(11-12-33)17-7-9-18(10-8-17)37(34,35)15-16-5-6-16/h1-4,7-10,12-14,16,19,27H,5-6,11,15H2,(H,31,32)/t19-/m0/s1
InChIKeyYDIZGQFYDDADHN-IBGZPJMESA-N
XLogP6.39
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal?
The IUPAC name of (3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal (CID 149336588) is (3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal.
What is the SMILES notation for (3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal?
The canonical SMILES for (3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal is O=CC[C@@H](c1ccc(S(=O)(=O)CC2CC2)cc1)c1nc2cc(-c3ccccc3OC(F)F)c(Cl)cc2[nH]1.
What is the InChIKey of (3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal?
The InChIKey is YDIZGQFYDDADHN-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23ClF2N2O4S/c28-22-14-24-23(13-21(22)20-3-1-2-4-25(20)36-27(29)30)31-26(32-24)19(11-12-33)17-7-9-18(10-8-17)37(34,35)15-16-5-6-16/h1-4,7-10,12-14,16,19,27H,5-6,11,15H2,(H,31,32)/t19-/m0/s1.
What are the key properties of (3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal?
(3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal has a molecular weight of 545.01 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-chloro-5-[2-(difluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-3-[4-(cyclopropylmethylsulfonyl)phenyl]propanal is sourced from PubChem (CID 149336588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).