N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide

C19H22BrN3O4S — CID 164616929

IUPACN-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H22BrN3O4S/c1-12(2)10-17(21)19(25)23-28(26,27)16-5-3-4-15(11-16)22-18(24)13-6-8-14(20)9-7-13/h3-9,11-12,17H,10,21H2,1-2H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyYVFWBEDVEILOBK-KRWDZBQOSA-N
MW468.37 g/mol
LogP2.88
Rot. Bonds7

About N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide

N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide (PubChem CID 164616929) has the molecular formula C19H22BrN3O4S and a molecular weight of 468.37 g/mol. Its IUPAC name is N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide
PubChem CID164616929
Molecular FormulaC19H22BrN3O4S
Molecular Weight468.37 g/mol
Exact Mass467.05
IUPAC NameN-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H22BrN3O4S/c1-12(2)10-17(21)19(25)23-28(26,27)16-5-3-4-15(11-16)22-18(24)13-6-8-14(20)9-7-13/h3-9,11-12,17H,10,21H2,1-2H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyYVFWBEDVEILOBK-KRWDZBQOSA-N
XLogP2.88
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-((benzylamino)sulfonyl)-4-bromo-N-(4-bromophenyl)benzamide
CID 1039737
3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide
CID 1328033
2-(benzylamino)-4-bromo-N-butyl-5-sulfamoylbenzamide
CID 126508113
3-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 168284154
N-(2-bromo-5-methylphenyl)-3-(3-oxopiperazine-1-carbonyl)benzenesulfonamide
CID 16292738
4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1039736
3-(benzylsulfamoyl)-N-(4-bromophenyl)-4-methylbenzamide
CID 1355932
3-bromo-N-(3-sulfamoylphenyl)benzamide
CID 4236942
2-[4-(4-Bromo-benzoylamino)-benzenesulfonylamino]-6-methoxy-hex-4-ynoic acid
CID 10672857
4-bromo-N-phenyl-3-piperidin-1-ylsulfonylbenzamide
CID 1110928
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1255935
4-bromo-N-[(2S)-1-oxo-1-[(4-sulfamoylphenyl)methylamino]propan-2-yl]benzamide
CID 2104316

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide?
The IUPAC name of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide (CID 164616929) is N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide.
What is the SMILES notation for N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide?
The canonical SMILES for N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide is CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide?
The InChIKey is YVFWBEDVEILOBK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22BrN3O4S/c1-12(2)10-17(21)19(25)23-28(26,27)16-5-3-4-15(11-16)22-18(24)13-6-8-14(20)9-7-13/h3-9,11-12,17H,10,21H2,1-2H3,(H,22,24)(H,23,25)/t17-/m0/s1.
What are the key properties of N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide?
N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide has a molecular weight of 468.37 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-2-amino-4-methylpentanoyl]sulfamoyl]phenyl]-4-bromobenzamide is sourced from PubChem (CID 164616929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).