actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide

C19H25AcN6O3S- — CID 21364786

IUPACactinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2)cc1NC(=O)C([NH-])CCCN=C(N)N.[Ac]
InChIInChI=1S/C19H25N6O3S.Ac/c1-13-9-10-14(25-29(27,28)15-6-3-2-4-7-15)12-17(13)24-18(26)16(20)8-5-11-23-19(21)22;/h2-4,6-7,9-10,12,16,20,25H,5,8,11H2,1H3,(H,24,26)(H4,21,22,23);/q-1;
InChIKeyCMWJKNNFDDZCJK-UHFFFAOYSA-N
MW644.52 g/mol
LogP2.21
Rot. Bonds9

About actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide

actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide (PubChem CID 21364786) has the molecular formula C19H25AcN6O3S- and a molecular weight of 644.52 g/mol. Its IUPAC name is actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide.

Molecular Properties

Compound Nameactinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide
PubChem CID21364786
Molecular FormulaC19H25AcN6O3S-
Molecular Weight644.52 g/mol
Exact Mass644.20
IUPAC Nameactinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide
SMILESCc1ccc(NS(=O)(=O)c2ccccc2)cc1NC(=O)C([NH-])CCCN=C(N)N.[Ac]
InChIInChI=1S/C19H25N6O3S.Ac/c1-13-9-10-14(25-29(27,28)15-6-3-2-4-7-15)12-17(13)24-18(26)16(20)8-5-11-23-19(21)22;/h2-4,6-7,9-10,12,16,20,25H,5,8,11H2,1H3,(H,24,26)(H4,21,22,23);/q-1;
InChIKeyCMWJKNNFDDZCJK-UHFFFAOYSA-N
XLogP2.21
TPSA163.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.52
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

actinium;[amino-[[(4R)-4-azanidyl-5-[5-(benzenesulfonamido)-2-methylanilino]-5-oxopentyl]amino]methylidene]azanide
CID 59100351
N-[2-[5-(benzenesulfonamido)-2-methylanilino]-2-oxoethyl]-methylboronamidic acid
CID 21364805
(2S)-2-amino-N-[3-(benzenesulfonamido)-4-methylphenyl]-3-methylbutanamide
CID 119282611
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
1-(benzenesulfonyl)-3-[3-(benzenesulfonylcarbamoylamino)-4-methylphenyl]urea
CID 19607159
(2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid
CID 177279774
8-amino-N-[5-(benzenesulfonamido)-2-methylphenyl]dithionane-4-carboxamide
CID 21364809
4-(benzenesulfonamido)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]benzamide
CID 55711862
3-(benzenesulfonamido)-N-(2-methylphenyl)benzamide
CID 9341944
N-[3-(benzenesulfonamido)-4-methylphenyl]-4-methylbenzamide
CID 55705717
5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid
CID 58248127
N-[4-(benzenesulfonamido)-2-methylphenyl]-2,2-dimethylpropanamide
CID 134878844

Frequently Asked Questions

What is the IUPAC name of actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide?
The IUPAC name of actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide (CID 21364786) is actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide.
What is the SMILES notation for actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide?
The canonical SMILES for actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide is Cc1ccc(NS(=O)(=O)c2ccccc2)cc1NC(=O)C([NH-])CCCN=C(N)N.[Ac].
What is the InChIKey of actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide?
The InChIKey is CMWJKNNFDDZCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N6O3S.Ac/c1-13-9-10-14(25-29(27,28)15-6-3-2-4-7-15)12-17(13)24-18(26)16(20)8-5-11-23-19(21)22;/h2-4,6-7,9-10,12,16,20,25H,5,8,11H2,1H3,(H,24,26)(H4,21,22,23);/q-1;.
What are the key properties of actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide?
actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide has a molecular weight of 644.52 g/mol, XLogP of 2.21, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[1-[5-(benzenesulfonamido)-2-methylanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]azanide is sourced from PubChem (CID 21364786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).