N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide

C24H29Cl2NO4S — CID 73296487

IUPACN-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide
SMILESCC(C)N(C(=O)C(C)(C)C)c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CC2CO)cc1Cl
InChIInChI=1S/C24H29Cl2NO4S/c1-15(2)27(22(29)23(3,4)5)21-11-6-16(12-20(21)26)24(13-17(24)14-28)32(30,31)19-9-7-18(25)8-10-19/h6-12,15,17,28H,13-14H2,1-5H3
InChIKeyKPMLGIDAOAFEEC-UHFFFAOYSA-N
MW498.47 g/mol
LogP5.46
Rot. Bonds6

About N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide

N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide (PubChem CID 73296487) has the molecular formula C24H29Cl2NO4S and a molecular weight of 498.47 g/mol. Its IUPAC name is N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide
PubChem CID73296487
Molecular FormulaC24H29Cl2NO4S
Molecular Weight498.47 g/mol
Exact Mass497.12
IUPAC NameN-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide
SMILESCC(C)N(C(=O)C(C)(C)C)c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CC2CO)cc1Cl
InChIInChI=1S/C24H29Cl2NO4S/c1-15(2)27(22(29)23(3,4)5)21-11-6-16(12-20(21)26)24(13-17(24)14-28)32(30,31)19-9-7-18(25)8-10-19/h6-12,15,17,28H,13-14H2,1-5H3
InChIKeyKPMLGIDAOAFEEC-UHFFFAOYSA-N
XLogP5.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide?
The IUPAC name of N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide (CID 73296487) is N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide is CC(C)N(C(=O)C(C)(C)C)c1ccc(C2(S(=O)(=O)c3ccc(Cl)cc3)CC2CO)cc1Cl.
What is the InChIKey of N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide?
The InChIKey is KPMLGIDAOAFEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2NO4S/c1-15(2)27(22(29)23(3,4)5)21-11-6-16(12-20(21)26)24(13-17(24)14-28)32(30,31)19-9-7-18(25)8-10-19/h6-12,15,17,28H,13-14H2,1-5H3.
What are the key properties of N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide?
N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide has a molecular weight of 498.47 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[1-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)cyclopropyl]phenyl]-2,2-dimethyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 73296487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).