N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide

C19H30N3O3S+ — CID 8843376

IUPACN-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H29N3O3S/c1-19(2,3)20-18(23)16-21-11-7-12-22(14-13-21)26(24,25)15-10-17-8-5-4-6-9-17/h4-6,8-10,15H,7,11-14,16H2,1-3H3,(H,20,23)/p+1/b15-10+
InChIKeyMDBLCWNRXOZBBK-XNTDXEJSSA-O
MW380.53 g/mol
LogP0.49
Rot. Bonds5

About N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide

N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide (PubChem CID 8843376) has the molecular formula C19H30N3O3S+ and a molecular weight of 380.53 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
PubChem CID8843376
Molecular FormulaC19H30N3O3S+
Molecular Weight380.53 g/mol
Exact Mass380.20
IUPAC NameN-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H29N3O3S/c1-19(2,3)20-18(23)16-21-11-7-12-22(14-13-21)26(24,25)15-10-17-8-5-4-6-9-17/h4-6,8-10,15H,7,11-14,16H2,1-3H3,(H,20,23)/p+1/b15-10+
InChIKeyMDBLCWNRXOZBBK-XNTDXEJSSA-O
XLogP0.49
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylphenyl)methyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689677
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689744
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8748879
N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655979
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
N-tert-butyl-2-[4-(4-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843426
N-(2-chloro-3-pyridinyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553819
(3aR,7aS)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7911254
N-tert-butyl-2-[4-(2,5-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843458
tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 135337056
N-tert-butyl-2-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide
CID 9078754

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide (CID 8843376) is N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide is CC(C)(C)NC(=O)C[NH+]1CCCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
The InChIKey is MDBLCWNRXOZBBK-XNTDXEJSSA-O. The full InChI is InChI=1S/C19H29N3O3S/c1-19(2,3)20-18(23)16-21-11-7-12-22(14-13-21)26(24,25)15-10-17-8-5-4-6-9-17/h4-6,8-10,15H,7,11-14,16H2,1-3H3,(H,20,23)/p+1/b15-10+.
What are the key properties of N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide?
N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide has a molecular weight of 380.53 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide is sourced from PubChem (CID 8843376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).