propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate

C22H38N2O5S — CID 20706645

IUPACpropan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)CC(C)(C)CCCNC(=O)OC(C)C)cc1
InChIInChI=1S/C22H38N2O5S/c1-17(2)15-24(30(26,27)20-11-9-19(28-7)10-12-20)16-22(5,6)13-8-14-23-21(25)29-18(3)4/h9-12,17-18H,8,13-16H2,1-7H3,(H,23,25)
InChIKeyNLDLBTZQXZAWFO-UHFFFAOYSA-N
MW442.62 g/mol
LogP4.28
Rot. Bonds12

About propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate

propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate (PubChem CID 20706645) has the molecular formula C22H38N2O5S and a molecular weight of 442.62 g/mol. Its IUPAC name is propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate
PubChem CID20706645
Molecular FormulaC22H38N2O5S
Molecular Weight442.62 g/mol
Exact Mass442.25
IUPAC Namepropan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)CC(C)(C)CCCNC(=O)OC(C)C)cc1
InChIInChI=1S/C22H38N2O5S/c1-17(2)15-24(30(26,27)20-11-9-19(28-7)10-12-20)16-22(5,6)13-8-14-23-21(25)29-18(3)4/h9-12,17-18H,8,13-16H2,1-7H3,(H,23,25)
InChIKeyNLDLBTZQXZAWFO-UHFFFAOYSA-N
XLogP4.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate
CID 20706656
N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-4-[[2,2-dimethyl-5-(propan-2-yloxycarbonylamino)pentyl]-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57363715
4-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide
CID 20706602
dipropan-2-yl 2-[5-[(4-methoxybenzoyl)amino]-2,2-dimethylpentyl]propanedioate
CID 138974783
benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
CID 134877448
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
[(2R)-1-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamic acid
CID 142824566
[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate
CID 59927767
4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 166402119
2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 4625146
2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(2-methylpropyl)acetamide
CID 32510686
3-amino-N-(6-amino-2,2-dimethylhexyl)-N-(2-methylpropyl)benzenesulfonamide
CID 20706585

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate?
The IUPAC name of propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate (CID 20706645) is propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate.
What is the SMILES notation for propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate?
The canonical SMILES for propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)CC(C)(C)CCCNC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate?
The InChIKey is NLDLBTZQXZAWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5S/c1-17(2)15-24(30(26,27)20-11-9-19(28-7)10-12-20)16-22(5,6)13-8-14-23-21(25)29-18(3)4/h9-12,17-18H,8,13-16H2,1-7H3,(H,23,25).
What are the key properties of propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate?
propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate has a molecular weight of 442.62 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate is sourced from PubChem (CID 20706645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).