N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide

C20H23ClN2O4S — CID 25471452

IUPACN-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide
SMILESCC(C)CCC(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1
InChIInChI=1S/C20H23ClN2O4S/c1-13(2)7-10-19(24)22-15-8-9-18(17(21)12-15)23-20(25)14-5-4-6-16(11-14)28(3,26)27/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyXERGUTYNKUQYEL-UHFFFAOYSA-N
MW422.93 g/mol
LogP4.37
Rot. Bonds7

About N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide

N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide (PubChem CID 25471452) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide
PubChem CID25471452
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC NameN-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide
SMILESCC(C)CCC(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1
InChIInChI=1S/C20H23ClN2O4S/c1-13(2)7-10-19(24)22-15-8-9-18(17(21)12-15)23-20(25)14-5-4-6-16(11-14)28(3,26)27/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyXERGUTYNKUQYEL-UHFFFAOYSA-N
XLogP4.37
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(methoxymethyl)benzamide
CID 24667859
N-(4-amino-2-chlorophenyl)-3-methylsulfonylbenzamide
CID 16773286
N-[2-chloro-4-(cyclopentanecarbonylamino)phenyl]-3-methylsulfonylbenzamide
CID 24667735
N-[2-chloro-4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]-3-methylsulfonylbenzamide
CID 24667783
N-[2-chloro-4-[2-(4-methylphenoxy)propanoylamino]phenyl]-3-methylsulfonylbenzamide
CID 24667792
N-[2-chloro-4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667824
N-[2-chloro-4-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667870
N-[3-chloro-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 24668370
N-[2-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 24667823
N-[2-chloro-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-methylsulfonylbenzamide
CID 35350015
N-(2-bromo-3-chlorophenyl)-3-methylsulfonylbenzamide
CID 103480003
N-[4-[(2-aminoacetyl)amino]-2-chlorophenyl]-3-methylbenzamide
CID 39186055

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide (CID 25471452) is N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide is CC(C)CCC(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide?
The InChIKey is XERGUTYNKUQYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-13(2)7-10-19(24)22-15-8-9-18(17(21)12-15)23-20(25)14-5-4-6-16(11-14)28(3,26)27/h4-6,8-9,11-13H,7,10H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide?
N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide has a molecular weight of 422.93 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(4-methylpentanoylamino)phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 25471452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).