N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide

C19H23N3O3S — CID 119134253

IUPACN-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)c2cccc(NC(N)=O)c2)c1
InChIInChI=1S/C19H23N3O3S/c1-19(2,3)26(25)12-13-6-4-8-15(10-13)21-17(23)14-7-5-9-16(11-14)22-18(20)24/h4-11H,12H2,1-3H3,(H,21,23)(H3,20,22,24)
InChIKeyAUIVKNGJAAYLLE-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.48
Rot. Bonds5

About N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide

N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide (PubChem CID 119134253) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide
PubChem CID119134253
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameN-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)c2cccc(NC(N)=O)c2)c1
InChIInChI=1S/C19H23N3O3S/c1-19(2,3)26(25)12-13-6-4-8-15(10-13)21-17(23)14-7-5-9-16(11-14)22-18(20)24/h4-11H,12H2,1-3H3,(H,21,23)(H3,20,22,24)
InChIKeyAUIVKNGJAAYLLE-UHFFFAOYSA-N
XLogP3.48
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
CID 119327234
2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
CID 119789984
2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]pentanamide
CID 119327254
N-[3-(methylcarbamoyl)phenyl]-3-(methylsulfinylmethyl)benzamide
CID 18146301
3-(carbamoylamino)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 99193425
1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea
CID 95629055
3-(carbamoylamino)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9210618
1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111754902
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538834
3-(carbamoylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 9068240
3-(carbamoylamino)-N-(3-methoxyphenyl)benzamide
CID 29199856
N-[3-(ethylaminomethyl)phenyl]-3-(methylsulfinylmethyl)benzamide
CID 119438044

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide?
The IUPAC name of N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide (CID 119134253) is N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide.
What is the SMILES notation for N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide?
The canonical SMILES for N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide is CC(C)(C)S(=O)Cc1cccc(NC(=O)c2cccc(NC(N)=O)c2)c1.
What is the InChIKey of N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide?
The InChIKey is AUIVKNGJAAYLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-19(2,3)26(25)12-13-6-4-8-15(10-13)21-17(23)14-7-5-9-16(11-14)22-18(20)24/h4-11H,12H2,1-3H3,(H,21,23)(H3,20,22,24).
What are the key properties of N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide?
N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide has a molecular weight of 373.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide is sourced from PubChem (CID 119134253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).