N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide

C27H37N3O3S — CID 43042174

IUPACN-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(CN2CCCN(C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C27H37N3O3S/c1-22-9-11-23(12-10-22)21-29-17-6-18-30(20-19-29)27(31)24-13-15-26(16-14-24)34(32,33)28(2)25-7-4-3-5-8-25/h9-16,25H,3-8,17-21H2,1-2H3
InChIKeyDVMXRAVOKRXJPS-UHFFFAOYSA-N
MW483.68 g/mol
LogP4.30
Rot. Bonds6

About N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide

N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide (PubChem CID 43042174) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
PubChem CID43042174
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC NameN-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCc1ccc(CN2CCCN(C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C27H37N3O3S/c1-22-9-11-23(12-10-22)21-29-17-6-18-30(20-19-29)27(31)24-13-15-26(16-14-24)34(32,33)28(2)25-7-4-3-5-8-25/h9-16,25H,3-8,17-21H2,1-2H3
InChIKeyDVMXRAVOKRXJPS-UHFFFAOYSA-N
XLogP4.30
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-4-(4-cyclopentylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
CID 55584050
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
N-cyclohexyl-N-methyl-4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55468843
4-(4-aminopiperidine-1-carbonyl)-N-cyclohexyl-N-methylbenzenesulfonamide
CID 119375160
N-cyclohexyl-N-methyl-4-(piperazine-1-carbonyl)benzenesulfonamide
CID 119402234
4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43042178
N-cyclohexyl-3-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 32769750
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methanone
CID 92673416
N-cyclohexyl-N-methyl-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55406002
[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 43920450
4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 31946147
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]ethanone
CID 95567886

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide (CID 43042174) is N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide is Cc1ccc(CN2CCCN(C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)CC2)cc1.
What is the InChIKey of N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The InChIKey is DVMXRAVOKRXJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-22-9-11-23(12-10-22)21-29-17-6-18-30(20-19-29)27(31)24-13-15-26(16-14-24)34(32,33)28(2)25-7-4-3-5-8-25/h9-16,25H,3-8,17-21H2,1-2H3.
What are the key properties of N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide?
N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide has a molecular weight of 483.68 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 43042174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).