N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

C21H35N3O3S — CID 8843351

IUPACN-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCCN(CC(=O)NC(C)(C)C)CC2)c1C
InChIInChI=1S/C21H35N3O3S/c1-15-13-16(2)18(4)20(17(15)3)28(26,27)24-10-8-9-23(11-12-24)14-19(25)22-21(5,6)7/h13H,8-12,14H2,1-7H3,(H,22,25)
InChIKeyRWVKRZAIMUMOTD-UHFFFAOYSA-N
MW409.60 g/mol
LogP2.53
Rot. Bonds4

About N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 8843351) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID8843351
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC NameN-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCCN(CC(=O)NC(C)(C)C)CC2)c1C
InChIInChI=1S/C21H35N3O3S/c1-15-13-16(2)18(4)20(17(15)3)28(26,27)24-10-8-9-23(11-12-24)14-19(25)22-21(5,6)7/h13H,8-12,14H2,1-7H3,(H,22,25)
InChIKeyRWVKRZAIMUMOTD-UHFFFAOYSA-N
XLogP2.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843449
N-tert-butyl-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 24632398
N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843472
N-[(2R)-butan-2-yl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747785
N-(2-methylpropyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747802
N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 8843443
N-(2,6-dimethylphenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 27181214
N-(3-methylbutyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747794
N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 40797788
N-tert-butyl-2-[4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 24651337
N-(prop-2-enylcarbamoyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 27181136
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-N-tert-butylacetamide
CID 40751750

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (CID 8843351) is N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is Cc1cc(C)c(C)c(S(=O)(=O)N2CCCN(CC(=O)NC(C)(C)C)CC2)c1C.
What is the InChIKey of N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is RWVKRZAIMUMOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-15-13-16(2)18(4)20(17(15)3)28(26,27)24-10-8-9-23(11-12-24)14-19(25)22-21(5,6)7/h13H,8-12,14H2,1-7H3,(H,22,25).
What are the key properties of N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 409.60 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 8843351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).