N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide

C16H25N3O4S2 — CID 122185778

IUPACN-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(N)=O)cc1
InChIInChI=1S/C16H25N3O4S2/c1-3-9-19(10-4-2)25(22,23)13-7-5-12(6-8-13)16(21)18-14(11-24)15(17)20/h5-8,14,24H,3-4,9-11H2,1-2H3,(H2,17,20)(H,18,21)/t14-/m0/s1
InChIKeyXACMTSHCLDDRPZ-AWEZNQCLSA-N
MW387.53 g/mol
LogP1.01
Rot. Bonds10

About N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide

N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide (PubChem CID 122185778) has the molecular formula C16H25N3O4S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide
PubChem CID122185778
Molecular FormulaC16H25N3O4S2
Molecular Weight387.53 g/mol
Exact Mass387.13
IUPAC NameN-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(N)=O)cc1
InChIInChI=1S/C16H25N3O4S2/c1-3-9-19(10-4-2)25(22,23)13-7-5-12(6-8-13)16(21)18-14(11-24)15(17)20/h5-8,14,24H,3-4,9-11H2,1-2H3,(H2,17,20)(H,18,21)/t14-/m0/s1
InChIKeyXACMTSHCLDDRPZ-AWEZNQCLSA-N
XLogP1.01
TPSA109.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid
CID 122185774
(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 122185695
(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 122185690
4-(dipropylsulfamoyl)-N-(2-hydrazinyl-2-oxoethyl)benzamide
CID 43948656
4-propanoyl-N,N-dipropylbenzenesulfonamide
CID 70641695
4-(dipropylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 4012286
methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 44918674
N-cycloheptyl-4-(dipropylsulfamoyl)benzamide
CID 109061201
4-(dipropylsulfamoyl)-N-(2-methylphenyl)benzamide
CID 3936209
N-(1-aminopropan-2-yl)-4-(dipropylsulfamoyl)-N-methylbenzamide
CID 119581442
4-(dipropylsulfamoyl)-N-(pyridin-4-ylmethyl)benzamide
CID 109060953
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide?
The IUPAC name of N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide (CID 122185778) is N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide.
What is the SMILES notation for N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide?
The canonical SMILES for N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(N)=O)cc1.
What is the InChIKey of N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide?
The InChIKey is XACMTSHCLDDRPZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O4S2/c1-3-9-19(10-4-2)25(22,23)13-7-5-12(6-8-13)16(21)18-14(11-24)15(17)20/h5-8,14,24H,3-4,9-11H2,1-2H3,(H2,17,20)(H,18,21)/t14-/m0/s1.
What are the key properties of N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide?
N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide has a molecular weight of 387.53 g/mol, XLogP of 1.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide is sourced from PubChem (CID 122185778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).