1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

C21H29ClN2O5S — CID 118554742

IUPAC1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C2CCOCC2)c1O
InChIInChI=1S/C21H29ClN2O5S/c1-13-5-4-6-16(13)23-20(26)24-17-8-7-15(22)19(18(17)25)30(27,28)21(2,3)14-9-11-29-12-10-14/h5,7-8,14,16,25H,4,6,9-12H2,1-3H3,(H2,23,24,26)/t16-/m1/s1
InChIKeyRNUZPSSMRSQDPB-MRXNPFEDSA-N
MW456.99 g/mol
LogP4.25
Rot. Bonds5

About 1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118554742) has the molecular formula C21H29ClN2O5S and a molecular weight of 456.99 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118554742
Molecular FormulaC21H29ClN2O5S
Molecular Weight456.99 g/mol
Exact Mass456.15
IUPAC Name1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C2CCOCC2)c1O
InChIInChI=1S/C21H29ClN2O5S/c1-13-5-4-6-16(13)23-20(26)24-17-8-7-15(22)19(18(17)25)30(27,28)21(2,3)14-9-11-29-12-10-14/h5,7-8,14,16,25H,4,6,9-12H2,1-3H3,(H2,23,24,26)/t16-/m1/s1
InChIKeyRNUZPSSMRSQDPB-MRXNPFEDSA-N
XLogP4.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118554742) is 1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C2CCOCC2)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is RNUZPSSMRSQDPB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29ClN2O5S/c1-13-5-4-6-16(13)23-20(26)24-17-8-7-15(22)19(18(17)25)30(27,28)21(2,3)14-9-11-29-12-10-14/h5,7-8,14,16,25H,4,6,9-12H2,1-3H3,(H2,23,24,26)/t16-/m1/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 456.99 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118554742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).