N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide

C8H15N3O2S — CID 176903940

IUPACN-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N=CC[C@H](N)C#N
InChIInChI=1S/C8H15N3O2S/c1-2-3-6-14(12,13)11-5-4-8(10)7-9/h5,8H,2-4,6,10H2,1H3/t8-/m0/s1
InChIKeyHMSWLMDQMJCLER-QMMMGPOBSA-N
MW217.29 g/mol
LogP0.43
Rot. Bonds6

About N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide

N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide (PubChem CID 176903940) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide
PubChem CID176903940
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC NameN-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N=CC[C@H](N)C#N
InChIInChI=1S/C8H15N3O2S/c1-2-3-6-14(12,13)11-5-4-8(10)7-9/h5,8H,2-4,6,10H2,1H3/t8-/m0/s1
InChIKeyHMSWLMDQMJCLER-QMMMGPOBSA-N
XLogP0.43
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-butylsulfonyl-N,N-diethylmethanimidamide
CID 177399204
(2R)-2-aminobutanenitrile;sulfuric acid
CID 87509392
2-methyl-3-pentylsulfonylpropanenitrile
CID 107766791
2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile
CID 103372441
N-(1-cyano-2-methylpropyl)-N-methylbutane-1-sulfonamide
CID 112511250
3-pentylsulfonylbutanenitrile
CID 107766802
CID 175918224
CID 175918224
butane-1-sulfonamide;dihydrochloride
CID 140980497
1-methylsulfonylnonan-3-amine
CID 115848427
1-methylsulfonyldodecan-3-amine
CID 115848423
dodecylsulfonylformonitrile
CID 18324179
hexane;sulfamide
CID 87750585

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide?
The IUPAC name of N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide (CID 176903940) is N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide?
The canonical SMILES for N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide is CCCCS(=O)(=O)N=CC[C@H](N)C#N.
What is the InChIKey of N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide?
The InChIKey is HMSWLMDQMJCLER-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15N3O2S/c1-2-3-6-14(12,13)11-5-4-8(10)7-9/h5,8H,2-4,6,10H2,1H3/t8-/m0/s1.
What are the key properties of N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide?
N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide has a molecular weight of 217.29 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-3-cyanopropylidene]butane-1-sulfonamide is sourced from PubChem (CID 176903940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).