1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene

C23H32N2O4S — CID 56995329

IUPAC1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene
SMILESCC(C)(C)OC(=O)NCC1CCC(CN(c2cccc3ccccc23)S(=O)O)CC1
InChIInChI=1S/C23H32N2O4S/c1-23(2,3)29-22(26)24-15-17-11-13-18(14-12-17)16-25(30(27)28)21-10-6-8-19-7-4-5-9-20(19)21/h4-10,17-18H,11-16H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyNWOJARLSYKWRCL-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.11
Rot. Bonds6

About 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene

1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene (PubChem CID 56995329) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene.

Molecular Properties

Compound Name1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene
PubChem CID56995329
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene
SMILESCC(C)(C)OC(=O)NCC1CCC(CN(c2cccc3ccccc23)S(=O)O)CC1
InChIInChI=1S/C23H32N2O4S/c1-23(2,3)29-22(26)24-15-17-11-13-18(14-12-17)16-25(30(27)28)21-10-6-8-19-7-4-5-9-20(19)21/h4-10,17-18H,11-16H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyNWOJARLSYKWRCL-UHFFFAOYSA-N
XLogP5.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239
N-(cyclopropylmethyl)-2-[methyl(naphthalen-1-yl)amino]acetamide
CID 60573191
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl N-[[4-[[[2-[4-(2-hydroxyethyl)piperidin-1-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 56679719
tert-butyl N-[[4-[[[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 58001986
tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
CID 58962901
tert-butyl N-[[4-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]cyclohexyl]methyl]carbamate
CID 122141643
tert-butyl N-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]carbamate
CID 58242220
tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]carbamate
CID 23577315
tert-butyl N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]carbamate
CID 22106811

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene?
The IUPAC name of 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene (CID 56995329) is 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene.
What is the SMILES notation for 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene?
The canonical SMILES for 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene is CC(C)(C)OC(=O)NCC1CCC(CN(c2cccc3ccccc23)S(=O)O)CC1.
What is the InChIKey of 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene?
The InChIKey is NWOJARLSYKWRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-23(2,3)29-22(26)24-15-17-11-13-18(14-12-17)16-25(30(27)28)21-10-6-8-19-7-4-5-9-20(19)21/h4-10,17-18H,11-16H2,1-3H3,(H,24,26)(H,27,28).
What are the key properties of 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene?
1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene has a molecular weight of 432.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl-sulfinoamino]naphthalene is sourced from PubChem (CID 56995329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).