1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine

C30H40N2O3S — CID 67717703

IUPAC1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine
SMILESCCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1(Cc2ccccc2)CCCCCC1
InChIInChI=1S/C30H40N2O3S/c1-4-32(30(19-11-6-7-12-20-30)22-24-13-9-8-10-14-24)23-25-15-17-28(31-25)27-21-26(36(33,34)5-2)16-18-29(27)35-3/h8-10,13-18,21,31H,4-7,11-12,19-20,22-23H2,1-3H3
InChIKeyZWHNDGZWGYKDCL-UHFFFAOYSA-N
MW508.73 g/mol
LogP6.64
Rot. Bonds10

About 1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine

1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine (PubChem CID 67717703) has the molecular formula C30H40N2O3S and a molecular weight of 508.73 g/mol. Its IUPAC name is 1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine
PubChem CID67717703
Molecular FormulaC30H40N2O3S
Molecular Weight508.73 g/mol
Exact Mass508.28
IUPAC Name1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine
SMILESCCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1(Cc2ccccc2)CCCCCC1
InChIInChI=1S/C30H40N2O3S/c1-4-32(30(19-11-6-7-12-20-30)22-24-13-9-8-10-14-24)23-25-15-17-28(31-25)27-21-26(36(33,34)5-2)16-18-29(27)35-3/h8-10,13-18,21,31H,4-7,11-12,19-20,22-23H2,1-3H3
InChIKeyZWHNDGZWGYKDCL-UHFFFAOYSA-N
XLogP6.64
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride
CID 22403144
1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine
CID 22403097
(2S)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
CID 54310445
6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride
CID 67838534
N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67760655
4-[5-[[benzyl(ethyl)amino]methyl]-1H-pyrrol-2-yl]-3-methoxy-N-methyl-N-phenylbenzenesulfonamide
CID 67761316
N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 54506120
(1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride
CID 22861501
1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate
CID 67619008
N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67779485
N-benzyl-4-bromo-N-ethyl-3-methoxybenzenesulfonamide
CID 9267358
1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67760867

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine?
The IUPAC name of 1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine (CID 67717703) is 1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine.
What is the SMILES notation for 1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine?
The canonical SMILES for 1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine is CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1(Cc2ccccc2)CCCCCC1.
What is the InChIKey of 1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine?
The InChIKey is ZWHNDGZWGYKDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O3S/c1-4-32(30(19-11-6-7-12-20-30)22-24-13-9-8-10-14-24)23-25-15-17-28(31-25)27-21-26(36(33,34)5-2)16-18-29(27)35-3/h8-10,13-18,21,31H,4-7,11-12,19-20,22-23H2,1-3H3.
What are the key properties of 1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine?
1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine has a molecular weight of 508.73 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine is sourced from PubChem (CID 67717703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).