tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate

C21H36N2O5S — CID 67296362

IUPACtert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate
SMILESCCCC(CCC)S(=O)(=O)Nc1cccc(C(O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H36N2O5S/c1-6-9-18(10-7-2)29(26,27)23-17-12-8-11-16(15-17)19(24)13-14-22-20(25)28-21(3,4)5/h8,11-12,15,18-19,23-24H,6-7,9-10,13-14H2,1-5H3,(H,22,25)
InChIKeyRQEBDOSSLIOHLY-UHFFFAOYSA-N
MW428.60 g/mol
LogP4.35
Rot. Bonds11

About tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate

tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate (PubChem CID 67296362) has the molecular formula C21H36N2O5S and a molecular weight of 428.60 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate
PubChem CID67296362
Molecular FormulaC21H36N2O5S
Molecular Weight428.60 g/mol
Exact Mass428.23
IUPAC Nametert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate
SMILESCCCC(CCC)S(=O)(=O)Nc1cccc(C(O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H36N2O5S/c1-6-9-18(10-7-2)29(26,27)23-17-12-8-11-16(15-17)19(24)13-14-22-20(25)28-21(3,4)5/h8,11-12,15,18-19,23-24H,6-7,9-10,13-14H2,1-5H3,(H,22,25)
InChIKeyRQEBDOSSLIOHLY-UHFFFAOYSA-N
XLogP4.35
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[3-(2-ethylbutylamino)phenyl]-3-hydroxypropyl]carbamate
CID 67296648
tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
CID 67130399
CID 174604902
CID 174604902
tert-butyl N-[2-[3-(butan-2-ylsulfonylamino)phenoxy]ethyl]carbamate
CID 68524094
tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate
CID 140653254
tert-butyl N-[3,4-dihydroxy-4-(3-methylsulfonylphenyl)butyl]carbamate
CID 171885097
tert-butyl 2-[[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]methyl]pyrrole-1-carboxylate
CID 90406196
tert-butyl N-[3-(4-hydroxybutan-2-yl)phenyl]carbamate
CID 139349481
tert-butyl N-[3-[(2R)-4-hydroxybutan-2-yl]phenyl]carbamate
CID 139349721
tert-butyl N-[3-hydroxy-3-[3-[2-(1-hydroxycyclobutyl)ethynyl]phenyl]propyl]carbamate
CID 66629363
[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-(3-phenylpropyl)carbamic acid
CID 67299136
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate (CID 67296362) is tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate is CCCC(CCC)S(=O)(=O)Nc1cccc(C(O)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate?
The InChIKey is RQEBDOSSLIOHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5S/c1-6-9-18(10-7-2)29(26,27)23-17-12-8-11-16(15-17)19(24)13-14-22-20(25)28-21(3,4)5/h8,11-12,15,18-19,23-24H,6-7,9-10,13-14H2,1-5H3,(H,22,25).
What are the key properties of tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate has a molecular weight of 428.60 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 67296362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).