(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide

C23H28ClN3O5S — CID 41170607

IUPAC(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
SMILESC[C@@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C23H28ClN3O5S/c1-16(25-17-6-9-21-22(14-17)32-13-5-12-31-21)23(28)26-20-15-18(7-8-19(20)24)33(29,30)27-10-3-2-4-11-27/h6-9,14-16,25H,2-5,10-13H2,1H3,(H,26,28)/t16-/m1/s1
InChIKeyKBHQESGAYUSAOE-MRXNPFEDSA-N
MW494.01 g/mol
LogP4.11
Rot. Bonds6

About (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide

(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide (PubChem CID 41170607) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
PubChem CID41170607
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
SMILESC[C@@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C23H28ClN3O5S/c1-16(25-17-6-9-21-22(14-17)32-13-5-12-31-21)23(28)26-20-15-18(7-8-19(20)24)33(29,30)27-10-3-2-4-11-27/h6-9,14-16,25H,2-5,10-13H2,1H3,(H,26,28)/t16-/m1/s1
InChIKeyKBHQESGAYUSAOE-MRXNPFEDSA-N
XLogP4.11
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-methoxy-3-pyridinyl)amino]propanamide
CID 37309301
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 40919410
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 4840016
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 40987351
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242254
2-(3-fluoroanilino)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17446764
2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 55350091
5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 28590362
(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8688934
N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 25376332

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
The IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide (CID 41170607) is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
The canonical SMILES for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide is C[C@@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
The InChIKey is KBHQESGAYUSAOE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-16(25-17-6-9-21-22(14-17)32-13-5-12-31-21)23(28)26-20-15-18(7-8-19(20)24)33(29,30)27-10-3-2-4-11-27/h6-9,14-16,25H,2-5,10-13H2,1H3,(H,26,28)/t16-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide?
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide has a molecular weight of 494.01 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide is sourced from PubChem (CID 41170607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).