tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate

C25H26N4O5S — CID 58812138

IUPACtert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C25H26N4O5S/c1-15(26-24(31)34-25(2,3)4)22(30)27-17-12-13-20-19(14-17)23(29-28-20)35(32,33)21-11-7-9-16-8-5-6-10-18(16)21/h5-15H,1-4H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyMCSFMBNMGNRCKJ-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.40
Rot. Bonds5

About tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 58812138) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID58812138
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Nametert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIInChI=1S/C25H26N4O5S/c1-15(26-24(31)34-25(2,3)4)22(30)27-17-12-13-20-19(14-17)23(29-28-20)35(32,33)21-11-7-9-16-8-5-6-10-18(16)21/h5-15H,1-4H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyMCSFMBNMGNRCKJ-UHFFFAOYSA-N
XLogP4.40
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(3-methyl-2H-indazol-5-yl)carbamate
CID 22567266
2-(hydroxymethyl)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzenesulfonic acid
CID 155320256
tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate
CID 67453726
tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11592592
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
N-(3-naphthalen-1-ylsulfonyl-2H-indazol-6-yl)-3-piperidin-1-ylpropanamide
CID 53323436
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-(3-methyl-2H-indazol-6-yl)carbamate
CID 57295675
tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate
CID 95309662
tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 67197391
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate (CID 58812138) is tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc2n[nH]c(S(=O)(=O)c3cccc4ccccc34)c2c1.
What is the InChIKey of tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MCSFMBNMGNRCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-15(26-24(31)34-25(2,3)4)22(30)27-17-12-13-20-19(14-17)23(29-28-20)35(32,33)21-11-7-9-16-8-5-6-10-18(16)21/h5-15H,1-4H3,(H,26,31)(H,27,30)(H,28,29).
What are the key properties of tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 494.57 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58812138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).