4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide

C15H20N2O3S — CID 106832968

IUPAC4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCOCC2CC2)ccc1C#N
InChIInChI=1S/C15H20N2O3S/c1-12-9-15(6-5-14(12)10-16)21(18,19)17-7-2-8-20-11-13-3-4-13/h5-6,9,13,17H,2-4,7-8,11H2,1H3
InChIKeyUKHFKZWDXBPTEU-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.96
Rot. Bonds8

About 4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide

4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide (PubChem CID 106832968) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide
PubChem CID106832968
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCOCC2CC2)ccc1C#N
InChIInChI=1S/C15H20N2O3S/c1-12-9-15(6-5-14(12)10-16)21(18,19)17-7-2-8-20-11-13-3-4-13/h5-6,9,13,17H,2-4,7-8,11H2,1H3
InChIKeyUKHFKZWDXBPTEU-UHFFFAOYSA-N
XLogP1.96
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(cyclopentylmethyl)-3-methylbenzenesulfonamide
CID 106833028
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide
CID 106832901
N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
CID 106833285
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
4-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methylbenzenesulfonamide
CID 39624570
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
N-[3-(cyclopropylmethoxy)propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 38257447
4-cyano-N-[2-[ethyl(propyl)amino]ethyl]-3-methylbenzenesulfonamide
CID 106833437
4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
CID 106833407
N-[(4-chlorophenyl)methyl]-4-cyano-3-methylbenzenesulfonamide
CID 106832854

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide (CID 106832968) is 4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCOCC2CC2)ccc1C#N.
What is the InChIKey of 4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide?
The InChIKey is UKHFKZWDXBPTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-9-15(6-5-14(12)10-16)21(18,19)17-7-2-8-20-11-13-3-4-13/h5-6,9,13,17H,2-4,7-8,11H2,1H3.
What are the key properties of 4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide?
4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide has a molecular weight of 308.40 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 106832968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).