2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide

C18H20BrN3O4S — CID 39681622

IUPAC2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide
SMILESCC(C)NC(=O)Cc1ccc(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1
InChIInChI=1S/C18H20BrN3O4S/c1-11(2)21-17(23)9-12-3-5-13(6-4-12)22-18(24)15-10-14(27(20,25)26)7-8-16(15)19/h3-8,10-11H,9H2,1-2H3,(H,21,23)(H,22,24)(H2,20,25,26)
InChIKeyKIAFGUNCMFSMPE-UHFFFAOYSA-N
MW454.35 g/mol
LogP2.42
Rot. Bonds6

About 2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide

2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide (PubChem CID 39681622) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is 2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide
PubChem CID39681622
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC Name2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide
SMILESCC(C)NC(=O)Cc1ccc(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1
InChIInChI=1S/C18H20BrN3O4S/c1-11(2)21-17(23)9-12-3-5-13(6-4-12)22-18(24)15-10-14(27(20,25)26)7-8-16(15)19/h3-8,10-11H,9H2,1-2H3,(H,21,23)(H,22,24)(H2,20,25,26)
InChIKeyKIAFGUNCMFSMPE-UHFFFAOYSA-N
XLogP2.42
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(5-methylhexan-2-yl)-5-sulfamoylbenzamide
CID 42940827
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CID 115769124
2-bromo-5-fluoro-N-(4-sulfamoylphenyl)benzamide
CID 9035116
2-methyl-N-[4-(propanoylamino)phenyl]-5-sulfamoylbenzamide
CID 55846368
5-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]furan-2-carboxamide
CID 46488304
2-bromo-5-methoxy-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55865424
N-(4-bromophenyl)-2-methoxy-5-sulfamoylbenzamide
CID 7964867
2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide
CID 115729445
3-amino-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]butanamide
CID 119713096
2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide
CID 9301754
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CID 2455935
2-bromo-5-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 81003356

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide?
The IUPAC name of 2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide (CID 39681622) is 2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide.
What is the SMILES notation for 2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide?
The canonical SMILES for 2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide is CC(C)NC(=O)Cc1ccc(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide?
The InChIKey is KIAFGUNCMFSMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c1-11(2)21-17(23)9-12-3-5-13(6-4-12)22-18(24)15-10-14(27(20,25)26)7-8-16(15)19/h3-8,10-11H,9H2,1-2H3,(H,21,23)(H,22,24)(H2,20,25,26).
What are the key properties of 2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide?
2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide has a molecular weight of 454.35 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide is sourced from PubChem (CID 39681622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).