N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride

C21H35ClN4O3S — CID 24736516

IUPACN-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride
SMILESCCNC(=O)N1CCCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1.Cl
InChIInChI=1S/C21H34N4O3S.ClH/c1-3-22-21(26)25-12-6-11-24(15-16-25)19-9-13-23(14-10-19)17-18-7-4-5-8-20(18)29(2,27)28;/h4-5,7-8,19H,3,6,9-17H2,1-2H3,(H,22,26);1H
InChIKeyQXDGCMLZADMQOW-UHFFFAOYSA-N
MW459.06 g/mol
LogP2.21
Rot. Bonds5

About N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride

N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride (PubChem CID 24736516) has the molecular formula C21H35ClN4O3S and a molecular weight of 459.06 g/mol. Its IUPAC name is N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride
PubChem CID24736516
Molecular FormulaC21H35ClN4O3S
Molecular Weight459.06 g/mol
Exact Mass458.21
IUPAC NameN-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride
SMILESCCNC(=O)N1CCCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1.Cl
InChIInChI=1S/C21H34N4O3S.ClH/c1-3-22-21(26)25-12-6-11-24(15-16-25)19-9-13-23(14-10-19)17-18-7-4-5-8-20(18)29(2,27)28;/h4-5,7-8,19H,3,6,9-17H2,1-2H3,(H,22,26);1H
InChIKeyQXDGCMLZADMQOW-UHFFFAOYSA-N
XLogP2.21
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.06
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride?
The IUPAC name of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride (CID 24736516) is N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride?
The canonical SMILES for N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride is CCNC(=O)N1CCCN(C2CCN(Cc3ccccc3S(C)(=O)=O)CC2)CC1.Cl.
What is the InChIKey of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride?
The InChIKey is QXDGCMLZADMQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S.ClH/c1-3-22-21(26)25-12-6-11-24(15-16-25)19-9-13-23(14-10-19)17-18-7-4-5-8-20(18)29(2,27)28;/h4-5,7-8,19H,3,6,9-17H2,1-2H3,(H,22,26);1H.
What are the key properties of N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride?
N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride has a molecular weight of 459.06 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide;hydrochloride is sourced from PubChem (CID 24736516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).