[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone

C28H39N3O3S — CID 55955194

IUPAC[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C28H39N3O3S/c32-28(30-16-6-15-29(19-20-30)22-23-7-2-1-3-8-23)25-13-17-31(18-14-25)35(33,34)27-12-11-24-9-4-5-10-26(24)21-27/h4-5,9-12,21,23,25H,1-3,6-8,13-20,22H2
InChIKeyDRHBDJCSFVAUJA-UHFFFAOYSA-N
MW497.71 g/mol
LogP4.36
Rot. Bonds5

About [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone

[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 55955194) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone
PubChem CID55955194
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C28H39N3O3S/c32-28(30-16-6-15-29(19-20-30)22-23-7-2-1-3-8-23)25-13-17-31(18-14-25)35(33,34)27-12-11-24-9-4-5-10-26(24)21-27/h4-5,9-12,21,23,25H,1-3,6-8,13-20,22H2
InChIKeyDRHBDJCSFVAUJA-UHFFFAOYSA-N
XLogP4.36
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methoxyphenyl)piperazin-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone
CID 26534447
[(3R)-1-naphthalen-2-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 124504662
(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 41440130
(3-aminocyclopentyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119678248
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone
CID 8795472
(1-methylsulfonylpiperidin-2-yl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 24585778
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-piperidin-2-ylmethanone
CID 119265307
cyclopropyl-[4-(naphthalen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165434097
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685298
N-[3-[4-(cyclopropylmethyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]naphthalene-2-sulfonamide
CID 91604228
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone (CID 55955194) is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone is O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is DRHBDJCSFVAUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S/c32-28(30-16-6-15-29(19-20-30)22-23-7-2-1-3-8-23)25-13-17-31(18-14-25)35(33,34)27-12-11-24-9-4-5-10-26(24)21-27/h4-5,9-12,21,23,25H,1-3,6-8,13-20,22H2.
What are the key properties of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone?
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 497.71 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 55955194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).