1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid

C31H27ClN6O5S — CID 59817578

About 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid

1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 59817578) has the molecular formula C31H27ClN6O5S and a molecular weight of 631.11 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid
• PubChem CID: 59817578
• Molecular Formula: C31H27ClN6O5S
• Molecular Weight: 631.11 g/mol
• Exact Mass: 630.15
• IUPAC Name: 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(N(CCNc2nn[nH]n2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C31H27ClN6O5S/c32-24-13-9-21(10-14-24)22-11-15-27(16-12-22)44(41,42)38(18-17-33-30-34-36-37-35-30)31(29(39)40)20-28(31)23-5-4-8-26(19-23)43-25-6-2-1-3-7-25/h1-16,19,28H,17-18,20H2,(H,39,40)(H2,33,34,35,36,37)
• InChIKey: CWOWNCZZNRBRIW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.11
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid (CID 59817578) is 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid is O=C(O)C1(N(CCNc2nn[nH]n2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1c1cccc(Oc2ccccc2)c1.

What is the InChIKey of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid?

The InChIKey is CWOWNCZZNRBRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN6O5S/c32-24-13-9-21(10-14-24)22-11-15-27(16-12-22)44(41,42)38(18-17-33-30-34-36-37-35-30)31(29(39)40)20-28(31)23-5-4-8-26(19-23)43-25-6-2-1-3-7-25/h1-16,19,28H,17-18,20H2,(H,39,40)(H2,33,34,35,36,37).

What are the key properties of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid?

1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 631.11 g/mol, XLogP of 5.43, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59817578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).