1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

C19H26ClN3O4S — CID 118540567

IUPAC1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(N(C)C)C2)c1O
InChIInChI=1S/C19H26ClN3O4S/c1-11-5-4-6-15(11)21-19(25)22-16-8-7-14(20)18(17(16)24)28(26,27)13-9-12(10-13)23(2)3/h5,7-8,12-13,15,24H,4,6,9-10H2,1-3H3,(H2,21,22,25)/t12?,13?,15-/m1/s1
InChIKeyUADSESNXJPFVMK-SSDMNJCBSA-N
MW427.95 g/mol
LogP3.14
Rot. Bonds5

About 1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118540567) has the molecular formula C19H26ClN3O4S and a molecular weight of 427.95 g/mol. Its IUPAC name is 1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118540567
Molecular FormulaC19H26ClN3O4S
Molecular Weight427.95 g/mol
Exact Mass427.13
IUPAC Name1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(N(C)C)C2)c1O
InChIInChI=1S/C19H26ClN3O4S/c1-11-5-4-6-15(11)21-19(25)22-16-8-7-14(20)18(17(16)24)28(26,27)13-9-12(10-13)23(2)3/h5,7-8,12-13,15,24H,4,6,9-10H2,1-3H3,(H2,21,22,25)/t12?,13?,15-/m1/s1
InChIKeyUADSESNXJPFVMK-SSDMNJCBSA-N
XLogP3.14
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 53.14
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-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118540567) is 1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(N(C)C)C2)c1O.
What is the InChIKey of 1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is UADSESNXJPFVMK-SSDMNJCBSA-N. The full InChI is InChI=1S/C19H26ClN3O4S/c1-11-5-4-6-15(11)21-19(25)22-16-8-7-14(20)18(17(16)24)28(26,27)13-9-12(10-13)23(2)3/h5,7-8,12-13,15,24H,4,6,9-10H2,1-3H3,(H2,21,22,25)/t12?,13?,15-/m1/s1.
What are the key properties of 1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 427.95 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118540567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).