N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide

C21H32FN3O4S — CID 55794163

IUPACN-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCCCOC1CCCCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H32FN3O4S/c22-18-8-10-20(11-9-18)30(27,28)25-14-5-13-24(15-16-25)21(26)23-12-4-17-29-19-6-2-1-3-7-19/h8-11,19H,1-7,12-17H2,(H,23,26)
InChIKeyVMXSRRVRSAHZHI-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.97
Rot. Bonds7

About N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide

N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 55794163) has the molecular formula C21H32FN3O4S and a molecular weight of 441.57 g/mol. Its IUPAC name is N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID55794163
Molecular FormulaC21H32FN3O4S
Molecular Weight441.57 g/mol
Exact Mass441.21
IUPAC NameN-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCCCOC1CCCCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H32FN3O4S/c22-18-8-10-20(11-9-18)30(27,28)25-14-5-13-24(15-16-25)21(26)23-12-4-17-29-19-6-2-1-3-7-19/h8-11,19H,1-7,12-17H2,(H,23,26)
InChIKeyVMXSRRVRSAHZHI-UHFFFAOYSA-N
XLogP2.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.97
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

N-(3-cyclopentyloxypropyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 139000371
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614919
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
1-(4-chlorophenyl)sulfonyl-N-(3-cyclohexyloxypropyl)piperidine-3-carboxamide
CID 42936696
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
4-benzyl-N-(3-cyclohexyloxypropyl)-1,4-diazepane-1-carboxamide
CID 55473586
N-(3-cyclohexyloxypropyl)-4-fluorobenzamide
CID 60668652
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
(3S)-1-(4-chlorophenyl)sulfonyl-N-(3-cyclopentyloxypropyl)piperidine-3-carboxamide
CID 100675858
(3S)-1-(benzenesulfonyl)-N-(3-cyclopentyloxypropyl)piperidine-3-carboxamide
CID 99622037
N-(3-cyclohexyloxypropyl)-4-(2-phenylethyl)piperazine-1-carboxamide
CID 55473682
N-(3-cyclohexyloxypropyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 41356313

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide (CID 55794163) is N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide is O=C(NCCCOC1CCCCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is VMXSRRVRSAHZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O4S/c22-18-8-10-20(11-9-18)30(27,28)25-14-5-13-24(15-16-25)21(26)23-12-4-17-29-19-6-2-1-3-7-19/h8-11,19H,1-7,12-17H2,(H,23,26).
What are the key properties of N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide?
N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 441.57 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexyloxypropyl)-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55794163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).