1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea

C23H36N4O4S — CID 16614916

IUPAC1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)CCCNC(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C23H36N4O4S/c1-19-10-12-21(13-11-19)32(30,31)27-16-6-15-26(17-18-27)22(28)9-5-14-24-23(29)25-20-7-3-2-4-8-20/h10-13,20H,2-9,14-18H2,1H3,(H2,24,25,29)
InChIKeyDAPKYHLFBZOAMK-UHFFFAOYSA-N
MW464.63 g/mol
LogP2.63
Rot. Bonds7

About 1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea

1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea (PubChem CID 16614916) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
PubChem CID16614916
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC Name1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)CCCNC(=O)NC3CCCCC3)CC2)cc1
InChIInChI=1S/C23H36N4O4S/c1-19-10-12-21(13-11-19)32(30,31)27-16-6-15-26(17-18-27)22(28)9-5-14-24-23(29)25-20-7-3-2-4-8-20/h10-13,20H,2-9,14-18H2,1H3,(H2,24,25,29)
InChIKeyDAPKYHLFBZOAMK-UHFFFAOYSA-N
XLogP2.63
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614919
N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]adamantane-1-carboxamide
CID 27508752
N-(3-cyclopentyloxypropyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 139000371
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
CID 119415459
1-cyclohexyl-3-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]urea
CID 33127964
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
CID 78880674
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide
CID 78833850
(2R)-N-cyclopentyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 30796038
1-cyclohexyl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822758

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea (CID 16614916) is 1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)CCCNC(=O)NC3CCCCC3)CC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea?
The InChIKey is DAPKYHLFBZOAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-19-10-12-21(13-11-19)32(30,31)27-16-6-15-26(17-18-27)22(28)9-5-14-24-23(29)25-20-7-3-2-4-8-20/h10-13,20H,2-9,14-18H2,1H3,(H2,24,25,29).
What are the key properties of 1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea?
1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea has a molecular weight of 464.63 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea is sourced from PubChem (CID 16614916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).