1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide

C10H16N2O3S — CID 123745665

IUPAC1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide
SMILESCC1CC(C2(S(N)(=O)=O)CC2)CC1N=C=O
InChIInChI=1S/C10H16N2O3S/c1-7-4-8(5-9(7)12-6-13)10(2-3-10)16(11,14)15/h7-9H,2-5H2,1H3,(H2,11,14,15)
InChIKeyZRNMQTLCDPHNOF-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.56
Rot. Bonds3

About 1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide

1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide (PubChem CID 123745665) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide
PubChem CID123745665
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide
SMILESCC1CC(C2(S(N)(=O)=O)CC2)CC1N=C=O
InChIInChI=1S/C10H16N2O3S/c1-7-4-8(5-9(7)12-6-13)10(2-3-10)16(11,14)15/h7-9H,2-5H2,1H3,(H2,11,14,15)
InChIKeyZRNMQTLCDPHNOF-UHFFFAOYSA-N
XLogP0.56
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,4-diisocyanato-1-methylcyclohexane
CID 126516901
3,9-diisocyanato-4,11-dimethylspiro[5.5]undecane
CID 20682578
2,5-diisocyanatobicyclo[2.2.1]heptane
CID 22728339
N-[(1S)-2-methylcyclopropyl]ethenimine
CID 149214769
(1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane
CID 124566817
1-isocyanato-4-[(4-isocyanato-3-methylcyclohexyl)methyl]-2-methylcyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 159034435
cis-(1R,2S)-1-methyl-2-methylsulfonylcyclopropane
CID 89002807
(2-methylcyclopropyl)iminoazanium
CID 163943473
2,6-diisocyanato-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 140526183
(3S,4R)-3-methyloxane-4-sulfonamide
CID 97177290
1,2-dimethylcyclohexane-1-sulfonamide
CID 146279121
3-isocyanato-1,1,5-trimethylcyclohexane
CID 12766933

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide?
The IUPAC name of 1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide (CID 123745665) is 1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for 1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide?
The canonical SMILES for 1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide is CC1CC(C2(S(N)(=O)=O)CC2)CC1N=C=O.
What is the InChIKey of 1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide?
The InChIKey is ZRNMQTLCDPHNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-7-4-8(5-9(7)12-6-13)10(2-3-10)16(11,14)15/h7-9H,2-5H2,1H3,(H2,11,14,15).
What are the key properties of 1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide?
1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide has a molecular weight of 244.32 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanato-4-methylcyclopentyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 123745665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).