1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid

C26H22ClN3O4S2 — CID 11226492

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc(CNc2cccnc2)c1
InChIInChI=1S/C26H22ClN3O4S2/c27-20-8-6-18(7-9-20)23-10-11-24(35-23)36(33,34)30-26(25(31)32)14-22(26)19-4-1-3-17(13-19)15-29-21-5-2-12-28-16-21/h1-13,16,22,29-30H,14-15H2,(H,31,32)
InChIKeyRNFOZHGABBRIBO-UHFFFAOYSA-N
MW540.07 g/mol
LogP5.36
Rot. Bonds9

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 11226492) has the molecular formula C26H22ClN3O4S2 and a molecular weight of 540.07 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID11226492
Molecular FormulaC26H22ClN3O4S2
Molecular Weight540.07 g/mol
Exact Mass539.07
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc(CNc2cccnc2)c1
InChIInChI=1S/C26H22ClN3O4S2/c27-20-8-6-18(7-9-20)23-10-11-24(35-23)36(33,34)30-26(25(31)32)14-22(26)19-4-1-3-17(13-19)15-29-21-5-2-12-28-16-21/h1-13,16,22,29-30H,14-15H2,(H,31,32)
InChIKeyRNFOZHGABBRIBO-UHFFFAOYSA-N
XLogP5.36
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid (CID 11226492) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc(CNc2cccnc2)c1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is RNFOZHGABBRIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S2/c27-20-8-6-18(7-9-20)23-10-11-24(35-23)36(33,34)30-26(25(31)32)14-22(26)19-4-1-3-17(13-19)15-29-21-5-2-12-28-16-21/h1-13,16,22,29-30H,14-15H2,(H,31,32).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 540.07 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[(pyridin-3-ylamino)methyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11226492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).