tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate

C19H29N5O5S — CID 19377830

IUPACtert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccc(S(C)(=O)=O)c2C(=O)N=C(N)N)CC1
InChIInChI=1S/C19H29N5O5S/c1-19(2,3)29-18(26)22-12-8-10-24(11-9-12)13-6-5-7-14(30(4,27)28)15(13)16(25)23-17(20)21/h5-7,12H,8-11H2,1-4H3,(H,22,26)(H4,20,21,23,25)
InChIKeyIFMGCTRHUUJXFZ-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.00
Rot. Bonds4

About tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate (PubChem CID 19377830) has the molecular formula C19H29N5O5S and a molecular weight of 439.54 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate
PubChem CID19377830
Molecular FormulaC19H29N5O5S
Molecular Weight439.54 g/mol
Exact Mass439.19
IUPAC Nametert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccc(S(C)(=O)=O)c2C(=O)N=C(N)N)CC1
InChIInChI=1S/C19H29N5O5S/c1-19(2,3)29-18(26)22-12-8-10-24(11-9-12)13-6-5-7-14(30(4,27)28)15(13)16(25)23-17(20)21/h5-7,12H,8-11H2,1-4H3,(H,22,26)(H4,20,21,23,25)
InChIKeyIFMGCTRHUUJXFZ-UHFFFAOYSA-N
XLogP1.00
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate (CID 19377830) is tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cccc(S(C)(=O)=O)c2C(=O)N=C(N)N)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate?
The InChIKey is IFMGCTRHUUJXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5S/c1-19(2,3)29-18(26)22-12-8-10-24(11-9-12)13-6-5-7-14(30(4,27)28)15(13)16(25)23-17(20)21/h5-7,12H,8-11H2,1-4H3,(H,22,26)(H4,20,21,23,25).
What are the key properties of tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate has a molecular weight of 439.54 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 19377830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).