N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

C20H22BrN3O5S — CID 3237119

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22BrN3O5S/c21-15-2-5-17(6-3-15)30(26,27)24-9-1-8-23(10-11-24)13-20(25)22-16-4-7-18-19(12-16)29-14-28-18/h2-7,12H,1,8-11,13-14H2,(H,22,25)
InChIKeyLBDLOHYNNFRLSD-UHFFFAOYSA-N
MW496.38 g/mol
LogP2.51
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 3237119) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID3237119
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22BrN3O5S/c21-15-2-5-17(6-3-15)30(26,27)24-9-1-8-23(10-11-24)13-20(25)22-16-4-7-18-19(12-16)29-14-28-18/h2-7,12H,1,8-11,13-14H2,(H,22,25)
InChIKeyLBDLOHYNNFRLSD-UHFFFAOYSA-N
XLogP2.51
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 15994622
N-(4-bromophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655466
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 5152111
N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
CID 2981655
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 41155429
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2126105
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 119135082

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (CID 3237119) is N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is LBDLOHYNNFRLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c21-15-2-5-17(6-3-15)30(26,27)24-9-1-8-23(10-11-24)13-20(25)22-16-4-7-18-19(12-16)29-14-28-18/h2-7,12H,1,8-11,13-14H2,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 496.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3237119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).