S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate

C26H25ClN6O6S2 — CID 20737265

IUPACS-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
SMILESCC(C)N(Cc1cc([N+](=O)[O-])ccc1OCCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C26H25ClN6O6S2/c1-18(2)31(26(34)40-25-28-29-30-32(25)21-6-4-3-5-7-21)17-19-16-22(33(35)36)10-13-24(19)39-14-15-41(37,38)23-11-8-20(27)9-12-23/h3-13,16,18H,14-15,17H2,1-2H3
InChIKeyLCNURIPUDOZXHH-UHFFFAOYSA-N
MW617.11 g/mol
LogP5.20
Rot. Bonds11

About S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate

S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate (PubChem CID 20737265) has the molecular formula C26H25ClN6O6S2 and a molecular weight of 617.11 g/mol. Its IUPAC name is S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate.

Molecular Properties

Compound NameS-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
PubChem CID20737265
Molecular FormulaC26H25ClN6O6S2
Molecular Weight617.11 g/mol
Exact Mass616.10
IUPAC NameS-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
SMILESCC(C)N(Cc1cc([N+](=O)[O-])ccc1OCCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C26H25ClN6O6S2/c1-18(2)31(26(34)40-25-28-29-30-32(25)21-6-4-3-5-7-21)17-19-16-22(33(35)36)10-13-24(19)39-14-15-41(37,38)23-11-8-20(27)9-12-23/h3-13,16,18H,14-15,17H2,1-2H3
InChIKeyLCNURIPUDOZXHH-UHFFFAOYSA-N
XLogP5.20
TPSA150.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.11
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(1-phenyltetrazol-5-yl) N-[[2-[furan-2-yl-[4-(methanesulfonamido)phenyl]methoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
CID 22955813
S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
CID 20611969
1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2883326
N-benzyl-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 2610178
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077
(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 8587854
5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015
N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874256
1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide
CID 59940361
5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319142
(2R)-N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide
CID 99660271
N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-2-[4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]-3-oxopentanamide
CID 3089138

Frequently Asked Questions

What is the IUPAC name of S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?
The IUPAC name of S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate (CID 20737265) is S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate.
What is the SMILES notation for S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?
The canonical SMILES for S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate is CC(C)N(Cc1cc([N+](=O)[O-])ccc1OCCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Sc1nnnn1-c1ccccc1.
What is the InChIKey of S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?
The InChIKey is LCNURIPUDOZXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O6S2/c1-18(2)31(26(34)40-25-28-29-30-32(25)21-6-4-3-5-7-21)17-19-16-22(33(35)36)10-13-24(19)39-14-15-41(37,38)23-11-8-20(27)9-12-23/h3-13,16,18H,14-15,17H2,1-2H3.
What are the key properties of S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?
S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate has a molecular weight of 617.11 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate is sourced from PubChem (CID 20737265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).