[[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid

C18H16Cl2N3O4PS — CID 87382868

IUPAC[[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid
SMILESO=C(NC1CC1)c1cc(-c2cc3nc(C(S)P(=O)(O)O)[nH]c3cc2Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2N3O4PS/c19-12-4-1-8(5-11(12)17(24)21-9-2-3-9)10-6-14-15(7-13(10)20)23-16(22-14)18(29)28(25,26)27/h1,4-7,9,18,29H,2-3H2,(H,21,24)(H,22,23)(H2,25,26,27)
InChIKeyNAHQFWZNMWFJFZ-UHFFFAOYSA-N
MW472.29 g/mol
LogP4.53
Rot. Bonds5

About [[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid

[[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid (PubChem CID 87382868) has the molecular formula C18H16Cl2N3O4PS and a molecular weight of 472.29 g/mol. Its IUPAC name is [[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid.

Molecular Properties

Compound Name[[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid
PubChem CID87382868
Molecular FormulaC18H16Cl2N3O4PS
Molecular Weight472.29 g/mol
Exact Mass471.00
IUPAC Name[[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid
SMILESO=C(NC1CC1)c1cc(-c2cc3nc(C(S)P(=O)(O)O)[nH]c3cc2Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2N3O4PS/c19-12-4-1-8(5-11(12)17(24)21-9-2-3-9)10-6-14-15(7-13(10)20)23-16(22-14)18(29)28(25,26)27/h1,4-7,9,18,29H,2-3H2,(H,21,24)(H,22,23)(H2,25,26,27)
InChIKeyNAHQFWZNMWFJFZ-UHFFFAOYSA-N
XLogP4.53
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-cyclopropyl-5-(1H-pyrazol-4-yl)benzamide
CID 129283620
2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]cyclohexyl]benzamide
CID 2165949
2,5-dichloro-N-piperidin-4-ylbenzamide
CID 43345741
4-chloro-3-(cyclopentylcarbamoyl)benzenesulfonyl chloride
CID 65368103
5-azido-2-chloro-N-cyclopropylbenzamide
CID 118607922
2-chloro-N-cyclopropyl-5-(3-morpholin-4-ylquinoxalin-6-yl)benzamide
CID 67035546
N-cyclohexyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 110765621
2,5-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689600
N-cycloheptyl-3-[2-[(1R)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide
CID 125159840
5-bromo-2-chloro-N-cyclopentylbenzamide
CID 2953820
N-[4-[amino(1,3-benzothiazol-2-yl)methyl]cyclohexyl]-2,5-dichlorobenzamide
CID 67185383
5-amino-2-chloro-N-(4-methylcyclohexyl)benzamide
CID 16796108

Frequently Asked Questions

What is the IUPAC name of [[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid?
The IUPAC name of [[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid (CID 87382868) is [[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid.
What is the SMILES notation for [[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid?
The canonical SMILES for [[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid is O=C(NC1CC1)c1cc(-c2cc3nc(C(S)P(=O)(O)O)[nH]c3cc2Cl)ccc1Cl.
What is the InChIKey of [[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid?
The InChIKey is NAHQFWZNMWFJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N3O4PS/c19-12-4-1-8(5-11(12)17(24)21-9-2-3-9)10-6-14-15(7-13(10)20)23-16(22-14)18(29)28(25,26)27/h1,4-7,9,18,29H,2-3H2,(H,21,24)(H,22,23)(H2,25,26,27).
What are the key properties of [[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid?
[[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid has a molecular weight of 472.29 g/mol, XLogP of 4.53, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-chloro-5-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-1H-benzimidazol-2-yl]-sulfanylmethyl]phosphonic acid is sourced from PubChem (CID 87382868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).