1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide

C22H19Br2NO3S — CID 2337394

IUPAC1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide
SMILESO=C(Nc1ccc2cc(Br)ccc2c1Br)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C22H19Br2NO3S/c23-16-9-10-18-15(14-16)8-11-19(20(18)24)25-21(26)22(12-4-5-13-22)29(27,28)17-6-2-1-3-7-17/h1-3,6-11,14H,4-5,12-13H2,(H,25,26)
InChIKeyVRBKMILHLPCBTD-UHFFFAOYSA-N
MW537.27 g/mol
LogP6.09
Rot. Bonds4

About 1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide

1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide (PubChem CID 2337394) has the molecular formula C22H19Br2NO3S and a molecular weight of 537.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide
PubChem CID2337394
Molecular FormulaC22H19Br2NO3S
Molecular Weight537.27 g/mol
Exact Mass534.95
IUPAC Name1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide
SMILESO=C(Nc1ccc2cc(Br)ccc2c1Br)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C22H19Br2NO3S/c23-16-9-10-18-15(14-16)8-11-19(20(18)24)25-21(26)22(12-4-5-13-22)29(27,28)17-6-2-1-3-7-17/h1-3,6-11,14H,4-5,12-13H2,(H,25,26)
InChIKeyVRBKMILHLPCBTD-UHFFFAOYSA-N
XLogP6.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.27
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide (CID 2337394) is 1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide is O=C(Nc1ccc2cc(Br)ccc2c1Br)C1(S(=O)(=O)c2ccccc2)CCCC1.
What is the InChIKey of 1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide?
The InChIKey is VRBKMILHLPCBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2NO3S/c23-16-9-10-18-15(14-16)8-11-19(20(18)24)25-21(26)22(12-4-5-13-22)29(27,28)17-6-2-1-3-7-17/h1-3,6-11,14H,4-5,12-13H2,(H,25,26).
What are the key properties of 1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide?
1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide has a molecular weight of 537.27 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(1,6-dibromonaphthalen-2-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 2337394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).