4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide

C33H33N3O8S2 — CID 66846186

IUPAC4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide
SMILESO=C(Nc1ccc2cc(CN(C3CCS(=O)(=O)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2c1)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C33H33N3O8S2/c37-33(25-10-13-30(14-11-25)44-22-23-5-6-23)34-28-12-9-26-19-24(7-8-27(26)20-28)21-35(29-15-17-45(40,41)18-16-29)46(42,43)32-4-2-1-3-31(32)36(38)39/h1-4,7-14,19-20,23,29H,5-6,15-18,21-22H2,(H,34,37)
InChIKeyBJLHMIBFIOTYOE-UHFFFAOYSA-N
MW663.77 g/mol
LogP5.56
Rot. Bonds11

About 4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide

4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide (PubChem CID 66846186) has the molecular formula C33H33N3O8S2 and a molecular weight of 663.77 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide
PubChem CID66846186
Molecular FormulaC33H33N3O8S2
Molecular Weight663.77 g/mol
Exact Mass663.17
IUPAC Name4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide
SMILESO=C(Nc1ccc2cc(CN(C3CCS(=O)(=O)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2c1)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C33H33N3O8S2/c37-33(25-10-13-30(14-11-25)44-22-23-5-6-23)34-28-12-9-26-19-24(7-8-27(26)20-28)21-35(29-15-17-45(40,41)18-16-29)46(42,43)32-4-2-1-3-31(32)36(38)39/h1-4,7-14,19-20,23,29H,5-6,15-18,21-22H2,(H,34,37)
InChIKeyBJLHMIBFIOTYOE-UHFFFAOYSA-N
XLogP5.56
TPSA152.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[[7-[[4-(cyclopropylmethoxy)benzoyl]amino]-8-methylquinolin-3-yl]methyl]-N-(2-nitrophenyl)sulfonylcarbamate
CID 70821766
4-(cyclopropylmethoxy)-N-[6-(hydroxymethyl)naphthalen-2-yl]benzamide
CID 58111737
N-[4-[[naphthalen-2-ylmethyl-(2-nitrophenyl)sulfonylamino]methyl]phenyl]-4-phenylbenzamide
CID 25186772
4-(aminomethyl)-N-[4-(cyclopropylmethoxy)phenyl]benzamide
CID 119325256
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 55566129
4-[[cyclopropyl(naphthalen-2-ylsulfonyl)amino]methyl]-N-methylbenzamide
CID 24679199
N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 55913300
4-[[4-(cyclopropylmethoxy)benzoyl]amino]benzamide
CID 60571619
4-(cyclopropylmethoxy)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
CID 60571631
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 3633991
N-cyclopropyl-4-[[cyclopropyl(naphthalen-2-ylsulfonyl)amino]methyl]benzamide
CID 24679131
N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide
CID 53468341

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide?
The IUPAC name of 4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide (CID 66846186) is 4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide.
What is the SMILES notation for 4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide?
The canonical SMILES for 4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide is O=C(Nc1ccc2cc(CN(C3CCS(=O)(=O)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2c1)c1ccc(OCC2CC2)cc1.
What is the InChIKey of 4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide?
The InChIKey is BJLHMIBFIOTYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O8S2/c37-33(25-10-13-30(14-11-25)44-22-23-5-6-23)34-28-12-9-26-19-24(7-8-27(26)20-28)21-35(29-15-17-45(40,41)18-16-29)46(42,43)32-4-2-1-3-31(32)36(38)39/h1-4,7-14,19-20,23,29H,5-6,15-18,21-22H2,(H,34,37).
What are the key properties of 4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide?
4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide has a molecular weight of 663.77 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-N-[6-[[(1,1-dioxothian-4-yl)-(2-nitrophenyl)sulfonylamino]methyl]naphthalen-2-yl]benzamide is sourced from PubChem (CID 66846186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).