N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide

C21H24BrN3O4S — CID 85148519

IUPACN-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide
SMILESO=C(CCCSCC(NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C21H24BrN3O4S/c22-17-10-8-16(9-11-17)20(27)24-18(14-30-12-4-7-19(26)25-29)21(28)23-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18,29H,4,7,12-14H2,(H,23,28)(H,24,27)(H,25,26)
InChIKeyZOJDPNBRNJRXAJ-UHFFFAOYSA-N
MW494.41 g/mol
LogP2.88
Rot. Bonds11

About N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide

N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide (PubChem CID 85148519) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide
PubChem CID85148519
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC NameN-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide
SMILESO=C(CCCSCC(NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C21H24BrN3O4S/c22-17-10-8-16(9-11-17)20(27)24-18(14-30-12-4-7-19(26)25-29)21(28)23-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18,29H,4,7,12-14H2,(H,23,28)(H,24,27)(H,25,26)
InChIKeyZOJDPNBRNJRXAJ-UHFFFAOYSA-N
XLogP2.88
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 10389257
N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide
CID 88910399
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide
CID 11192003
(2S)-2-benzamido-N'-hydroxy-N-phenylheptanediamide
CID 131854526
(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
(2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide
CID 11272289
4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 11752361
(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
CID 68702256
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate
CID 11407718
4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide
CID 11259692
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306428

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide?
The IUPAC name of N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide (CID 85148519) is N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide.
What is the SMILES notation for N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide?
The canonical SMILES for N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide is O=C(CCCSCC(NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NO.
What is the InChIKey of N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide?
The InChIKey is ZOJDPNBRNJRXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c22-17-10-8-16(9-11-17)20(27)24-18(14-30-12-4-7-19(26)25-29)21(28)23-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18,29H,4,7,12-14H2,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide?
N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide has a molecular weight of 494.41 g/mol, XLogP of 2.88, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide is sourced from PubChem (CID 85148519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).