N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide

C14H23N3O4S2 — CID 110799696

IUPACN,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
SMILESCc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)N(C)C)CC2)c1
InChIInChI=1S/C14H23N3O4S2/c1-13-6-4-7-14(12-13)22(18,19)16-8-5-9-17(11-10-16)23(20,21)15(2)3/h4,6-7,12H,5,8-11H2,1-3H3
InChIKeyRXEQEXHMLVNOFX-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.50
Rot. Bonds4

About N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide

N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide (PubChem CID 110799696) has the molecular formula C14H23N3O4S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
PubChem CID110799696
Molecular FormulaC14H23N3O4S2
Molecular Weight361.49 g/mol
Exact Mass361.11
IUPAC NameN,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
SMILESCc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)N(C)C)CC2)c1
InChIInChI=1S/C14H23N3O4S2/c1-13-6-4-7-14(12-13)22(18,19)16-8-5-9-17(11-10-16)23(20,21)15(2)3/h4,6-7,12H,5,8-11H2,1-3H3
InChIKeyRXEQEXHMLVNOFX-UHFFFAOYSA-N
XLogP0.50
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110799693
2-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62825341
4-cyclopropylidene-1-(3-methylphenyl)sulfonylpiperidine
CID 121187182
1-cycloheptyl-4-(3-methylphenyl)sulfonylpiperazine
CID 113074976
1-(3,5-dichloro-4-pyridinyl)-4-(3-methylphenyl)sulfonyl-1,4-diazepane
CID 24852723
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799319
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
1-butylsulfonyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110819058
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
3-(azetidin-1-ylsulfonyl)aniline
CID 130546539

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide?
The IUPAC name of N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide (CID 110799696) is N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide is Cc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)N(C)C)CC2)c1.
What is the InChIKey of N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide?
The InChIKey is RXEQEXHMLVNOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S2/c1-13-6-4-7-14(12-13)22(18,19)16-8-5-9-17(11-10-16)23(20,21)15(2)3/h4,6-7,12H,5,8-11H2,1-3H3.
What are the key properties of N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide?
N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide has a molecular weight of 361.49 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 110799696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).