N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide

C12H25N3O3S — CID 110749479

IUPACN-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H25N3O3S/c1-12(2,3)10-13-11(16)14-6-5-7-15(9-8-14)19(4,17)18/h5-10H2,1-4H3,(H,13,16)
InChIKeyNGGABGLWFAZGQP-UHFFFAOYSA-N
MW291.42 g/mol
LogP0.71
Rot. Bonds2

About N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide

N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 110749479) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
PubChem CID110749479
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC NameN-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)CNC(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H25N3O3S/c1-12(2,3)10-13-11(16)14-6-5-7-15(9-8-14)19(4,17)18/h5-10H2,1-4H3,(H,13,16)
InChIKeyNGGABGLWFAZGQP-UHFFFAOYSA-N
XLogP0.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-dimethylpropyl)-4-(dimethylsulfamoyl)-1,4-diazepane-1-carboxamide
CID 110811940
N-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
CID 110754954
N-(cyclopentylmethyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 47253167
N-(2-methyl-2-methylsulfonylpropyl)piperidine-1-carboxamide
CID 115675126
4-(cyclopropanecarbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811347
2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
CID 62992600
N-[2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 154789787
N-(2,2-dimethylpropyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110811075
methyl 4-(2,2-dimethylpropylcarbamoyl)piperazine-1-carboxylate
CID 110810861
3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 110738782
N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 30886387
5,5-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)hexan-1-one
CID 130266325

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide (CID 110749479) is N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide is CC(C)(C)CNC(=O)N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is NGGABGLWFAZGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-12(2,3)10-13-11(16)14-6-5-7-15(9-8-14)19(4,17)18/h5-10H2,1-4H3,(H,13,16).
What are the key properties of N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide?
N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-methylsulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110749479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).