(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide

C22H27N3O5S — CID 41155429

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-16-4-7-19(8-5-16)31(27,28)25-11-3-10-24(12-13-25)17(2)22(26)23-18-6-9-20-21(14-18)30-15-29-20/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyJRTVMTSDOTYAKN-KRWDZBQOSA-N
MW445.54 g/mol
LogP2.45
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide (PubChem CID 41155429) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
PubChem CID41155429
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H27N3O5S/c1-16-4-7-19(8-5-16)31(27,28)25-11-3-10-24(12-13-25)17(2)22(26)23-18-6-9-20-21(14-18)30-15-29-20/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyJRTVMTSDOTYAKN-KRWDZBQOSA-N
XLogP2.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30742953
(2R)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 25445582
(2R)-N-(4-acetamidophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2473966
(2R)-N-cyclopentyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 30796038
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
N-(2-chlorophenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 18094837
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
CID 18224972
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898
(2R)-N-(3-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 8742773
N-(3-cyanophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 4969649
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 11939355

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide (CID 41155429) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide is Cc1ccc(S(=O)(=O)N2CCCN([C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
The InChIKey is JRTVMTSDOTYAKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-16-4-7-19(8-5-16)31(27,28)25-11-3-10-24(12-13-25)17(2)22(26)23-18-6-9-20-21(14-18)30-15-29-20/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide has a molecular weight of 445.54 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 41155429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).