1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea

C23H28ClN3O4S — CID 54533922

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc2c(c1)C(N=O)CCC2
InChIInChI=1S/C23H28ClN3O4S/c1-13(2)18-10-16(24)11-19(14(3)4)22(18)25-23(28)27-32(30,31)17-9-8-15-6-5-7-21(26-29)20(15)12-17/h8-14,21H,5-7H2,1-4H3,(H2,25,27,28)
InChIKeyYYLMNRAZXAGCJD-UHFFFAOYSA-N
MW478.01 g/mol
LogP6.24
Rot. Bonds6

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea (PubChem CID 54533922) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea
PubChem CID54533922
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc2c(c1)C(N=O)CCC2
InChIInChI=1S/C23H28ClN3O4S/c1-13(2)18-10-16(24)11-19(14(3)4)22(18)25-23(28)27-32(30,31)17-9-8-15-6-5-7-21(26-29)20(15)12-17/h8-14,21H,5-7H2,1-4H3,(H2,25,27,28)
InChIKeyYYLMNRAZXAGCJD-UHFFFAOYSA-N
XLogP6.24
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.01
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea (CID 54533922) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1ccc2c(c1)C(N=O)CCC2.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea?
The InChIKey is YYLMNRAZXAGCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-13(2)18-10-16(24)11-19(14(3)4)22(18)25-23(28)27-32(30,31)17-9-8-15-6-5-7-21(26-29)20(15)12-17/h8-14,21H,5-7H2,1-4H3,(H2,25,27,28).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea has a molecular weight of 478.01 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[(8-nitroso-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]urea is sourced from PubChem (CID 54533922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).