1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea

C16H16Cl2N4O4S — CID 88541976

IUPAC1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea
SMILESNC(=O)N(c1cccnc1Cl)c1ccc(Cl)c(S(=O)(=O)[C@H]2CCNC2)c1O
InChIInChI=1S/C16H16Cl2N4O4S/c17-10-3-4-11(22(16(19)24)12-2-1-6-21-15(12)18)13(23)14(10)27(25,26)9-5-7-20-8-9/h1-4,6,9,20,23H,5,7-8H2,(H2,19,24)/t9-/m0/s1
InChIKeyCOXFBYUDTICMFU-VIFPVBQESA-N
MW431.30 g/mol
LogP2.45
Rot. Bonds4

About 1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea

1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea (PubChem CID 88541976) has the molecular formula C16H16Cl2N4O4S and a molecular weight of 431.30 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea
PubChem CID88541976
Molecular FormulaC16H16Cl2N4O4S
Molecular Weight431.30 g/mol
Exact Mass430.03
IUPAC Name1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea
SMILESNC(=O)N(c1cccnc1Cl)c1ccc(Cl)c(S(=O)(=O)[C@H]2CCNC2)c1O
InChIInChI=1S/C16H16Cl2N4O4S/c17-10-3-4-11(22(16(19)24)12-2-1-6-21-15(12)18)13(23)14(10)27(25,26)9-5-7-20-8-9/h1-4,6,9,20,23H,5,7-8H2,(H2,19,24)/t9-/m0/s1
InChIKeyCOXFBYUDTICMFU-VIFPVBQESA-N
XLogP2.45
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea (CID 88541976) is 1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea is NC(=O)N(c1cccnc1Cl)c1ccc(Cl)c(S(=O)(=O)[C@H]2CCNC2)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea?
The InChIKey is COXFBYUDTICMFU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16Cl2N4O4S/c17-10-3-4-11(22(16(19)24)12-2-1-6-21-15(12)18)13(23)14(10)27(25,26)9-5-7-20-8-9/h1-4,6,9,20,23H,5,7-8H2,(H2,19,24)/t9-/m0/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea?
1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea has a molecular weight of 431.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-[(3S)-pyrrolidin-3-yl]sulfonylphenyl]-1-(2-chloro-3-pyridinyl)urea is sourced from PubChem (CID 88541976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).