N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide

C16H21FN4O3S — CID 78858133

IUPACN-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C16H21FN4O3S/c1-19(9-4-8-18)25(23,24)21-11-5-10-20(12-13-21)16(22)14-6-2-3-7-15(14)17/h2-3,6-7H,4-5,9-13H2,1H3
InChIKeyFAXPKSNMWQKPGZ-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.06
Rot. Bonds5

About N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide

N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide (PubChem CID 78858133) has the molecular formula C16H21FN4O3S and a molecular weight of 368.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide
PubChem CID78858133
Molecular FormulaC16H21FN4O3S
Molecular Weight368.43 g/mol
Exact Mass368.13
IUPAC NameN-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C16H21FN4O3S/c1-19(9-4-8-18)25(23,24)21-11-5-10-20(12-13-21)16(22)14-6-2-3-7-15(14)17/h2-3,6-7H,4-5,9-13H2,1H3
InChIKeyFAXPKSNMWQKPGZ-UHFFFAOYSA-N
XLogP1.06
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzoyl-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide
CID 35431424
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide
CID 110798257
(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 136546158
[4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 71864041
N-(2-cyanoethyl)-4-(4-fluorophenyl)-N-methylpiperazine-1-sulfonamide
CID 134043620
[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78873668
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
N-benzyl-4-(furan-2-carbonyl)-N-methyl-1,4-diazepane-1-sulfonamide
CID 131918040
(2-fluorophenyl)-[4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 78849520

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide (CID 78858133) is N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide is CN(CCC#N)S(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide?
The InChIKey is FAXPKSNMWQKPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3S/c1-19(9-4-8-18)25(23,24)21-11-5-10-20(12-13-21)16(22)14-6-2-3-7-15(14)17/h2-3,6-7H,4-5,9-13H2,1H3.
What are the key properties of N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide?
N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide has a molecular weight of 368.43 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-(2-fluorobenzoyl)-N-methyl-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 78858133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).