4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C24H29ClN2O5S — CID 16563708

IUPAC4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H29ClN2O5S/c1-16(2)23(17-7-9-20-21(14-17)32-13-5-12-31-20)26-24(28)18-6-8-19(25)22(15-18)33(29,30)27-10-3-4-11-27/h6-9,14-16,23H,3-5,10-13H2,1-2H3,(H,26,28)
InChIKeyRFVHFDAICHGFKI-UHFFFAOYSA-N
MW493.03 g/mol
LogP4.41
Rot. Bonds6

About 4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 16563708) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is 4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID16563708
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H29ClN2O5S/c1-16(2)23(17-7-9-20-21(14-17)32-13-5-12-31-20)26-24(28)18-6-8-19(25)22(15-18)33(29,30)27-10-3-4-11-27/h6-9,14-16,23H,3-5,10-13H2,1-2H3,(H,26,28)
InChIKeyRFVHFDAICHGFKI-UHFFFAOYSA-N
XLogP4.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16563720
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8923234
6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide
CID 9114738
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704617
2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563714
4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 25372449
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 51931428
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide
CID 7669598
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 26070595
4-chloro-N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18166551

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 16563708) is 4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide is CC(C)C(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RFVHFDAICHGFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c1-16(2)23(17-7-9-20-21(14-17)32-13-5-12-31-20)26-24(28)18-6-8-19(25)22(15-18)33(29,30)27-10-3-4-11-27/h6-9,14-16,23H,3-5,10-13H2,1-2H3,(H,26,28).
What are the key properties of 4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 493.03 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16563708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).