benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate

C19H21BrN2O4S — CID 3814106

IUPACbenzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C19H21BrN2O4S/c20-17-9-4-5-10-18(17)27(24,25)22-12-6-11-21(13-14-22)19(23)26-15-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2
InChIKeyFTMHYRCDIXOZIQ-UHFFFAOYSA-N
MW453.36 g/mol
LogP3.48
Rot. Bonds4

About benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate

benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 3814106) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate
PubChem CID3814106
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Namebenzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C19H21BrN2O4S/c20-17-9-4-5-10-18(17)27(24,25)22-12-6-11-21(13-14-22)19(23)26-15-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2
InChIKeyFTMHYRCDIXOZIQ-UHFFFAOYSA-N
XLogP3.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-bromophenyl)sulfonyl-N-(1-phenylmethoxybut-3-en-2-yl)carbamate
CID 16746525
Benzyl (3-((4-bromophenyl)sulfonamido)propyl)carbamate
CID 172676298
Benzyl 4-(2,6-difluorophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 3511319
Benzyl 4-(benzenesulfonyl)piperazine-1-carboxylate
CID 68023378
1-Cbz-4-[(4-bromophenyl)sulfonyl]piperazine
CID 68968210
Benzyl 4-(4-iodophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 3756655
tert-butyl N-(2-bromophenyl)sulfonyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate
CID 16060434
benzyl N-[2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 56151253
Benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 110799291
benzyl N-[3-(2-bromobenzenesulfonamido)propyl]carbamate
CID 165921608
Benzyl 4-(3-bromobenzenesulfonyl)piperazine-1-carboxylate
CID 165922347
Benzyl 4-(2,5-dibromobenzenesulfonyl)piperazine-1-carboxylate
CID 165927009

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate (CID 3814106) is benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is FTMHYRCDIXOZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c20-17-9-4-5-10-18(17)27(24,25)22-12-6-11-21(13-14-22)19(23)26-15-16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2.
What are the key properties of benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate?
benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 453.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 3814106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).