(4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate

C15H23NO4S — CID 71469383

IUPAC(4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate
SMILESCc1ccc(S(=O)(=O)COC(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-11(2)16(12(3)4)15(17)20-10-21(18,19)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3
InChIKeyRRYCSRNYLCCQPO-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.98
Rot. Bonds5

About (4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate

(4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate (PubChem CID 71469383) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is (4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate
PubChem CID71469383
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name(4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate
SMILESCc1ccc(S(=O)(=O)COC(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-11(2)16(12(3)4)15(17)20-10-21(18,19)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3
InChIKeyRRYCSRNYLCCQPO-UHFFFAOYSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)sulfanylmethyl N,N-di(propan-2-yl)carbamate
CID 102598447
1-[(4-methylphenyl)sulfonylmethoxy]ethane-1,2-diamine
CID 67790048
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 163464803
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate?
The IUPAC name of (4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate (CID 71469383) is (4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for (4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate?
The canonical SMILES for (4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate is Cc1ccc(S(=O)(=O)COC(=O)N(C(C)C)C(C)C)cc1.
What is the InChIKey of (4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate?
The InChIKey is RRYCSRNYLCCQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-11(2)16(12(3)4)15(17)20-10-21(18,19)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3.
What are the key properties of (4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate?
(4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate has a molecular weight of 313.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonylmethyl N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 71469383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).